Molecule

(2S)-3-phenyl-2-(phenylformamido)propanoic acid

AlkaPlorer ID: AK052343

Synonym: 'MLS000048365', 'SMR000062385'

IUPAC Name: (2S)-2-benzamido-3-phenylpropanoic acid

SMILES: O=C(O)[C@H](CC1=CC=CC=C1)N=C(O)C1=CC=CC=C1

InChI: InChI=1S/C16H15NO3/c18-15(13-9-5-2-6-10-13)17-14(16(19)20)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,18)(H,19,20)/t14-/m0/s1

InChIKey: NPKISZUVEBESJI-AWEZNQCLSA-N

PubChem CID: 97370

CAS: 2566-22-5

LOTUS: LTS0026306

SuperNatural Ⅲ: SN0251761-02

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Penicillium brevicompactum	Penicillium	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota

Molecule Weight: 269.3

TPSA？: 69.89

MolLogP？: 2.687100000000001

Number of H-Donors: 2

Number of H-Acceptors: 2

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Mus musculus	Ehrlich	Activity	1.3	ml	10.1021/jm00222a008
Mus musculus	Ehrlich	Inhibition	73.0	%	10.1021/jm00222a008
Mus musculus	Ehrlich	Survival	nan	None	10.1021/jm00222a008
Mus musculus	Mus musculus	DOSE	150.0	mg.kg-1	10.1021/jm00119a007
Rattus norvegicus	Rattus norvegicus	Drug release	0.0	%	10.1021/jm00085a012

AKRT ID	Reaction	Reaction Link ID
AKRT009735	CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1>>O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1	enzymemap_69071
AKRT016201	N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O>>N=C(N)NCCC[C@H](N)C(=O)O.O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1	None
AKRT016202	N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O>>O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1	enzymemap_67605
AKRT022501	O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1>>N[C@@H](Cc1ccccc1)C(=O)O	enzymemap_76461
AKRT022502	O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1>>O=C(O)c1ccccc1	enzymemap_76461
AKRT022889	O=C(O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1>>O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1	enzymemap_67418