1.0
2020-04-06 12:14:42 UTC
2020-04-06 23:43:22 UTC
FDB112067
Threonylglycine
C6H12N2O4
176.172
176.079706874
2-[(2S,3R)-2-amino-3-hydroxybutanamido]acetic acid
[(2S,3R)-2-amino-3-hydroxybutanamido]acetic acid
C[C@@H](O)[C@H](N)C(=O)NCC(O)=O
InChI=1S/C6H12N2O4/c1-3(9)5(7)6(12)8-2-4(10)11/h3,5,9H,2,7H2,1H3,(H,8,12)(H,10,11)/t3-,5+/m1/s1
BIYXEUAFGLTAEM-WUJLRWPWSA-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
Alpha amino acid amides
Amino acids
Carbonyl compounds
Carboxylic acid salts
Carboxylic acids
Hydrocarbon derivatives
Monoalkylamines
Monocarboxylic acids and derivatives
N-acyl amines
N-acyl-alpha amino acids
Organic oxides
Organic salts
Organic zwitterions
Organopnictogen compounds
Secondary alcohols
Secondary carboxylic acid amides
Alcohol
Aliphatic acyclic compound
Alpha-amino acid amide
Alpha-amino acid or derivatives
Alpha-dipeptide
Amine
Amino acid
Amino acid or derivatives
Carbonyl group
Carboxamide group
Carboxylic acid
Carboxylic acid salt
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
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organic salt
Organic zwitterion
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Primary aliphatic amine
Primary amine
Secondary alcohol
Secondary carboxylic acid amide
dipeptide
logp
-3.01
logs
-0.37
solubility
7.49e+01 g/l
logp
-4.6
pka_strongest_acidic
3.56
pka_strongest_basic
7.92
iupac
2-[(2S,3R)-2-amino-3-hydroxybutanamido]acetic acid
average_mass
176.172
mono_mass
176.079706874
smiles
C[C@@H](O)[C@H](N)C(=O)NCC(O)=O
formula
C6H12N2O4
inchi
InChI=1S/C6H12N2O4/c1-3(9)5(7)6(12)8-2-4(10)11/h3,5,9H,2,7H2,1H3,(H,8,12)(H,10,11)/t3-,5+/m1/s1
inchikey
BIYXEUAFGLTAEM-WUJLRWPWSA-N
polar_surface_area
112.65
refractivity
39.26
polarizability
16.63
rotatable_bond_count
4
acceptor_count
5
donor_count
4
physiological_charge
0
formal_charge
0
Specdb::CMs
154935
Specdb::MsMs
2338950
Specdb::MsMs
2338951
Specdb::MsMs
2338952
Specdb::MsMs
2624126
Specdb::MsMs
2624127
Specdb::MsMs
2624128
Specdb::NmrOneD
156530
Specdb::NmrOneD
156531
Specdb::NmrOneD
156532
Specdb::NmrOneD
156533
Specdb::NmrOneD
156534
Specdb::NmrOneD
156535
Specdb::NmrOneD
156536
Specdb::NmrOneD
156537
Specdb::NmrOneD
156538
Specdb::NmrOneD
156539
Specdb::NmrOneD
156540
Specdb::NmrOneD
156541
Specdb::NmrOneD
156542
Specdb::NmrOneD
156543
Specdb::NmrOneD
156544
Specdb::NmrOneD
156545
Specdb::NmrOneD
156546
Specdb::NmrOneD
156547
Specdb::NmrOneD
156548
Specdb::NmrOneD
156549
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