1.0
2020-04-06 12:15:03 UTC
2020-04-06 23:43:22 UTC
FDB112069
Threonylhistidine
C10H16N4O4
256.262
256.117155011
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(1H-imidazol-5-yl)propanoic acid
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(3H-imidazol-4-yl)propanoic acid
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O
InChI=1S/C10H16N4O4/c1-5(15)8(11)9(16)14-7(10(17)18)2-6-3-12-4-13-6/h3-5,7-8,15H,2,11H2,1H3,(H,12,13)(H,14,16)(H,17,18)/t5-,7+,8+/m1/s1
WXVIGTAUZBUDPZ-DTLFHODZSA-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
Aromatic heteromonocyclic compounds
Alpha amino acid amides
Amino acids
Azacyclic compounds
Carbonyl compounds
Carboxylic acids
Heteroaromatic compounds
Histidine and derivatives
Hydrocarbon derivatives
Imidazolyl carboxylic acids and derivatives
Monoalkylamines
Monocarboxylic acids and derivatives
N-acyl amines
N-acyl-L-alpha-amino acids
Organic oxides
Organopnictogen compounds
Secondary alcohols
Secondary carboxylic acid amides
Alcohol
Alpha-amino acid amide
Alpha-amino acid or derivatives
Alpha-dipeptide
Amine
Amino acid
Amino acid or derivatives
Aromatic heteromonocyclic compound
Azacycle
Azole
Carbonyl group
Carboxamide group
Carboxylic acid
Fatty acyl
Fatty amide
Heteroaromatic compound
Histidine or derivatives
Hydrocarbon derivative
Imidazole
Imidazolyl carboxylic acid 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
Organoheterocyclic compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Primary aliphatic amine
Primary amine
Secondary alcohol
Secondary carboxylic acid amide
dipeptide
logp
-2.86
logs
-1.10
solubility
2.04e+01 g/l
logp
-4.5
pka_strongest_acidic
3.33
pka_strongest_basic
7.95
iupac
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(1H-imidazol-5-yl)propanoic acid
average_mass
256.262
mono_mass
256.117155011
smiles
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O
formula
C10H16N4O4
inchi
InChI=1S/C10H16N4O4/c1-5(15)8(11)9(16)14-7(10(17)18)2-6-3-12-4-13-6/h3-5,7-8,15H,2,11H2,1H3,(H,12,13)(H,14,16)(H,17,18)/t5-,7+,8+/m1/s1
inchikey
WXVIGTAUZBUDPZ-DTLFHODZSA-N
polar_surface_area
141.33
refractivity
61.32
polarizability
24.25
rotatable_bond_count
6
acceptor_count
6
donor_count
5
physiological_charge
1
formal_charge
0
Specdb::CMs
134140
Specdb::CMs
141874
Specdb::MsMs
2383940
Specdb::MsMs
2383941
Specdb::MsMs
2383942
Specdb::MsMs
2581611
Specdb::MsMs
2581612
Specdb::MsMs
2581613
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