Showing Compound S-(3-Oxo-3-carboxy-n-propyl)cysteine (FDB022861)

Record Information

Version

1.0

Creation date

2011-09-21 00:20:42 UTC

Update date

2015-07-21 06:57:24 UTC

Primary ID

FDB022861

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

S-(3-Oxo-3-carboxy-n-propyl)cysteine

Description

S-(3-oxo-3-carboxy-n-propyl)cysteine belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. S-(3-oxo-3-carboxy-n-propyl)cysteine is a very strong basic compound (based on its pKa).

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
4-[(2-Amino-2-carboxyethyl)sulfanyl]-2-oxobutanoate	Generator, HMDB
4-[(2-Amino-2-carboxyethyl)sulphanyl]-2-oxobutanoate	Generator, HMDB
4-[(2-Amino-2-carboxyethyl)sulphanyl]-2-oxobutanoic acid	Generator, HMDB

Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	5.24 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-2.7	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.76	ChemAxon
pKa (Strongest Basic)	8.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	117.69 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	49.05 m³·mol⁻¹	ChemAxon
Polarizability	20.8 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C7H11NO5S

IUPAC name

4-[(2-amino-2-carboxyethyl)sulfanyl]-2-oxobutanoic acid

InChI Identifier

InChI=1S/C7H11NO5S/c8-4(6(10)11)3-14-2-1-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)

InChI Key

MXVUEJUCBIAFCN-UHFFFAOYSA-N

Isomeric SMILES

NC(CSCCC(=O)C(O)=O)C(O)=O

Average Molecular Weight

221.231

Monoisotopic Molecular Weight

221.035793157

Classification

Description

Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cysteine and derivatives

Alternative Parents

Substituents

Cysteine or derivatives
Alpha-amino acid
Thia fatty acid
Short-chain keto acid
Alpha-keto acid
Dicarboxylic acid or derivatives
Fatty acyl
Keto acid
Alpha-hydroxy ketone
Amino acid
Ketone
Carboxylic acid
Dialkylthioether
Sulfenyl compound
Thioether
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organosulfur compound
Primary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Amine
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	S-(3-Oxo-3-carboxy-n-propyl)cysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9300000000-e9794126d1d63b24ab18	Spectrum
Predicted GC-MS	S-(3-Oxo-3-carboxy-n-propyl)cysteine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00kb-5950000000-19a34d54353bc31be3ac	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0umr-3940000000-17b5586cde8bec0cd205	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fmi-6900000000-ee5a3c3e8f82a1ce514a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fml-9300000000-b2a6afc6f6cf4ea8960e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2960000000-85bc1eb8473e6e40280a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fe0-6910000000-8cf772937c42a374c4ef	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9200000000-1708838896dfb34dcf80	2017-09-01	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

13628297

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

21252272

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB02135

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Show entries

Search:

Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound S-(3-Oxo-3-carboxy-n-propyl)cysteine (FDB022861)

Structure for FDB022861 (S-(3-Oxo-3-carboxy-n-propyl)cysteine)