1.0
2020-04-06 12:24:56 UTC
2020-04-06 23:43:23 UTC
FDB112126
Valylcysteine
C8H16N2O3S
220.29
220.088163557
(2R)-2-[(2S)-2-amino-3-methylbutanamido]-3-sulfanylpropanoic acid
(2R)-2-[(2S)-2-amino-3-methylbutanamido]-3-sulfanylpropanoic acid
CC(C)[C@H](N)C(=O)N[C@@H](CS)C(O)=O
InChI=1S/C8H16N2O3S/c1-4(2)6(9)7(11)10-5(3-14)8(12)13/h4-6,14H,3,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1
WPSXZFTVLIAPCN-WDSKDSINSA-N
belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
Dipeptides
Organic compounds
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Aliphatic acyclic compounds
Alkylthiols
Alpha amino acid amides
Amino acids
Carbonyl compounds
Carboxylic acids
Cysteine and derivatives
Hydrocarbon derivatives
Monoalkylamines
Monocarboxylic acids and derivatives
N-acyl amines
N-acyl-L-alpha-amino acids
Organic oxides
Secondary carboxylic acid amides
Valine and derivatives
Aliphatic acyclic compound
Alkylthiol
Alpha-amino acid amide
Alpha-amino acid or derivatives
Alpha-dipeptide
Amine
Amino acid
Amino acid or derivatives
Carbonyl group
Carboxamide group
Carboxylic acid
Cysteine or derivatives
Fatty acyl
Fatty amide
Hydrocarbon derivative
Monocarboxylic acid or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-amine
N-acyl-l-alpha-amino acid
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary aliphatic amine
Primary amine
Secondary carboxylic acid amide
Valine or derivatives
logp
-1.86
logs
-1.80
solubility
3.52e+00 g/l
logp
-2.4
pka_strongest_acidic
3.8
pka_strongest_basic
8.5
iupac
(2R)-2-[(2S)-2-amino-3-methylbutanamido]-3-sulfanylpropanoic acid
average_mass
220.29
mono_mass
220.088163557
smiles
CC(C)[C@H](N)C(=O)N[C@@H](CS)C(O)=O
formula
C8H16N2O3S
inchi
InChI=1S/C8H16N2O3S/c1-4(2)6(9)7(11)10-5(3-14)8(12)13/h4-6,14H,3,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1
inchikey
WPSXZFTVLIAPCN-WDSKDSINSA-N
polar_surface_area
92.42
refractivity
54.52
polarizability
22.46
rotatable_bond_count
5
acceptor_count
4
donor_count
4
physiological_charge
0
formal_charge
0
Specdb::CMs
147966
Specdb::MsMs
3055256
Specdb::MsMs
3055257
Specdb::MsMs
3055258
Specdb::MsMs
3111698
Specdb::MsMs
3111699
Specdb::MsMs
3111700
Specdb::NmrOneD
108078
Specdb::NmrOneD
108079
Specdb::NmrOneD
108080
Specdb::NmrOneD
108081
Specdb::NmrOneD
108082
Specdb::NmrOneD
108083
Specdb::NmrOneD
108084
Specdb::NmrOneD
108085
Specdb::NmrOneD
108086
Specdb::NmrOneD
108087
Specdb::NmrOneD
108088
Specdb::NmrOneD
108089
Specdb::NmrOneD
108090
Specdb::NmrOneD
108091
Specdb::NmrOneD
108092
Specdb::NmrOneD
108093
Specdb::NmrOneD
108094
Specdb::NmrOneD
108095
Specdb::NmrOneD
108096
Specdb::NmrOneD
108097
Anatidae
Type 1
specific
Anatidae
8830
Beefalo
Type 1
specific
Bos taurus X Bison bison
297284
Bison
Type 1
specific
Bison bison
9901
Buffalo
Type 1
specific
Bubalus bubalis
89462
Cattle (Beef, Veal)
Type 1
specific
Bos taurus
9913
Chicken
Type 1
specific
Gallus gallus
9031
Columbidae (Dove, Pigeon)
Type 1
specific
Columbidae
8930
Deer
Type 1
specific
Cervidae
9850
Domestic goat
Type 1
specific
Capra aegagrus hircus
9925
Domestic pig
Type 1
specific
Sus scrofa domestica
9825
Elk
Type 1
specific
Cervus canadensis
1574408
Emu
Type 1
specific
Dromaius novaehollandiae
8790
European rabbit
Type 1
specific
Oryctolagus
9984
Greylag goose
Type 1
specific
Anser anser
8843
Guinea hen
Type 1
specific
Numida meleagris
8996
Horse
Type 1
specific
Equus caballus
9796
Mallard duck
Type 1
specific
Anas platyrhynchos
8839
Mountain hare
Type 1
specific
Lepus timidus
62621
Mule deer
Type 1
specific
Odocoileus
9871
Ostrich
Type 1
specific
Struthio camelus
8801
Pheasant
Type 1
specific
Phasianus colchicus
9054
Quail
Type 1
specific
Phasianidae
9005
Rabbit
Type 1
specific
Leporidae
9979
Rock ptarmigan
Type 1
specific
Lagopus muta
64668
Sheep (Mutton, Lamb)
Type 1
specific
Ovis aries
9940
Squab
Type 1
specific
Columba
8931
Turkey
Type 1
specific
Meleagris gallopavo
9103
Velvet duck
Type 1
specific
Melanitta fusca
371864
Wild boar
Type 1
specific
Sus scrofa
9823