1.0
2020-04-06 12:06:25 UTC
2020-04-06 23:43:22 UTC
FDB112019
Phenylalanylmethionine
C14H20N2O3S
296.39
296.119463686
(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-(methylsulfanyl)butanoic acid
(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-(methylsulfanyl)butanoic acid
CSCC[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(O)=O
InChI=1S/C14H20N2O3S/c1-20-8-7-12(14(18)19)16-13(17)11(15)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1
PYOHODCEOHCZBM-RYUDHWBXSA-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 homomonocyclic compounds
Alpha amino acid amides
Amino acids
Amphetamines and derivatives
Aralkylamines
Carbonyl compounds
Carboxylic acid salts
Carboxylic acids
Dialkylthioethers
Fatty amides
Hydrocarbon derivatives
Methionine and derivatives
Monoalkylamines
Monocarboxylic acids and derivatives
N-acyl-L-alpha-amino acids
Organic oxides
Organic salts
Organic zwitterions
Organopnictogen compounds
Phenylalanine and derivatives
Secondary carboxylic acid amides
Sulfenyl compounds
Thia fatty acids
Alpha-amino acid amide
Alpha-amino acid or derivatives
Alpha-dipeptide
Amine
Amino acid
Amino acid or derivatives
Amphetamine or derivatives
Aralkylamine
Aromatic homomonocyclic compound
Benzenoid
Carbonyl group
Carboxamide group
Carboxylic acid
Carboxylic acid salt
Dialkylthioether
Fatty acyl
Fatty amide
Hydrocarbon derivative
Methionine or derivatives
Monocarboxylic acid or derivatives
Monocyclic benzene moiety
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organic salt
Organic zwitterion
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organosulfur compound
Phenylalanine or derivatives
Primary aliphatic amine
Primary amine
Secondary carboxylic acid amide
Sulfenyl compound
Thia fatty acid
Thioether
dipeptide
logp
-0.01
logs
-3.01
solubility
2.90e-01 g/l
logp
-1.1
pka_strongest_acidic
3.78
pka_strongest_basic
8.01
iupac
(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-(methylsulfanyl)butanoic acid
average_mass
296.39
mono_mass
296.119463686
smiles
CSCC[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(O)=O
formula
C14H20N2O3S
inchi
InChI=1S/C14H20N2O3S/c1-20-8-7-12(14(18)19)16-13(17)11(15)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1
inchikey
PYOHODCEOHCZBM-RYUDHWBXSA-N
polar_surface_area
92.42
refractivity
79.5
polarizability
31.85
rotatable_bond_count
8
acceptor_count
4
donor_count
3
physiological_charge
0
formal_charge
0
Specdb::CMs
134363
Specdb::CMs
142097
Specdb::MsMs
2390398
Specdb::MsMs
2390399
Specdb::MsMs
2390400
Specdb::MsMs
2576052
Specdb::MsMs
2576053
Specdb::MsMs
2576054
Specdb::NmrOneD
156290
Specdb::NmrOneD
156291
Specdb::NmrOneD
156292
Specdb::NmrOneD
156293
Specdb::NmrOneD
156294
Specdb::NmrOneD
156295
Specdb::NmrOneD
156296
Specdb::NmrOneD
156297
Specdb::NmrOneD
156298
Specdb::NmrOneD
156299
Specdb::NmrOneD
156300
Specdb::NmrOneD
156301
Specdb::NmrOneD
156302
Specdb::NmrOneD
156303
Specdb::NmrOneD
156304
Specdb::NmrOneD
156305
Specdb::NmrOneD
156306
Specdb::NmrOneD
156307
Specdb::NmrOneD
156308
Specdb::NmrOneD
156309
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