1.0
2020-04-06 12:25:07 UTC
2020-04-06 23:43:23 UTC
FDB112127
Valylglutamine
C10H19N3O4
245.279
245.137556104
(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-carbamoylbutanoic acid
(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-carbamoylbutanoic acid
CC(C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O
InChI=1S/C10H19N3O4/c1-5(2)8(12)9(15)13-6(10(16)17)3-4-7(11)14/h5-6,8H,3-4,12H2,1-2H3,(H2,11,14)(H,13,15)(H,16,17)/t6-,8-/m0/s1
XXDVDTMEVBYRPK-XPUUQOCRSA-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
Branched fatty acids
Carbonyl compounds
Carboxylic acid salts
Carboxylic acids
Glutamine and derivatives
Hydrocarbon derivatives
Monoalkylamines
Monocarboxylic acids and derivatives
N-acyl amines
N-acyl-L-glutamines
Organic oxides
Organic salts
Organic zwitterions
Organopnictogen compounds
Primary carboxylic acid amides
Secondary carboxylic acid amides
Valine and derivatives
Aliphatic acyclic compound
Alpha-amino acid amide
Alpha-amino acid or derivatives
Alpha-dipeptide
Amine
Amino acid
Amino acid or derivatives
Branched fatty acid
Carbonyl group
Carboxamide group
Carboxylic acid
Carboxylic acid salt
Fatty acid
Fatty acyl
Fatty amide
Glutamine or derivatives
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
N-acyl-l-glutamine
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organic salt
Organic zwitterion
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Primary aliphatic amine
Primary amine
Primary carboxylic acid amide
Secondary carboxylic acid amide
Valine or derivatives
dipeptide
logp
-2.94
logs
-1.52
solubility
7.37e+00 g/l
logp
-3.7
pka_strongest_acidic
3.72
pka_strongest_basic
8.51
iupac
(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-carbamoylbutanoic acid
average_mass
245.279
mono_mass
245.137556104
smiles
CC(C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O
formula
C10H19N3O4
inchi
InChI=1S/C10H19N3O4/c1-5(2)8(12)9(15)13-6(10(16)17)3-4-7(11)14/h5-6,8H,3-4,12H2,1-2H3,(H2,11,14)(H,13,15)(H,16,17)/t6-,8-/m0/s1
inchikey
XXDVDTMEVBYRPK-XPUUQOCRSA-N
polar_surface_area
135.51
refractivity
59.4
polarizability
24.85
rotatable_bond_count
7
acceptor_count
5
donor_count
4
physiological_charge
0
formal_charge
0
Specdb::CMs
147998
Specdb::MsMs
2371477
Specdb::MsMs
2371478
Specdb::MsMs
2371479
Specdb::MsMs
2564244
Specdb::MsMs
2564245
Specdb::MsMs
2564246
Specdb::NmrOneD
108098
Specdb::NmrOneD
108099
Specdb::NmrOneD
108100
Specdb::NmrOneD
108101
Specdb::NmrOneD
108102
Specdb::NmrOneD
108103
Specdb::NmrOneD
108104
Specdb::NmrOneD
108105
Specdb::NmrOneD
108106
Specdb::NmrOneD
108107
Specdb::NmrOneD
108108
Specdb::NmrOneD
108109
Specdb::NmrOneD
108110
Specdb::NmrOneD
108111
Specdb::NmrOneD
108112
Specdb::NmrOneD
108113
Specdb::NmrOneD
108114
Specdb::NmrOneD
108115
Specdb::NmrOneD
108116
Specdb::NmrOneD
108117
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