Molecule

17193-31-6

AlkaPlorer ID: AK064874

Synonym: None

IUPAC Name: (2S)-2-amino-3-phenylpropanamide

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

InChI: InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1

InChIKey: OBSIQMZKFXFYLV-QMMMGPOBSA-N

PubChem CID: 445694

CAS: 17193-31-6

LOTUS: LTS0124590

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	None	Trichocomaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota

Molecule Weight: 164.208

TPSA？: 70.1

MolLogP？: 1.0916699999999997

Number of H-Donors: 3

Number of H-Acceptors: 2

RingCount: 1

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Mus musculus	Cholecystokinin receptor	Ki	nan	nM	10.1021/jm00387a027
Rattus norvegicus	Neurokinin 1 receptor	Ki	5028.0	nM	10.1021/jm901352b
None	Unchecked	Inhibition	nan	%	10.1021/jm400046q

AKRT ID	Reaction	Reaction Link ID
AKRT011112	COC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1.NC(=O)[C@@H](N)Cc1ccccc1>>N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	enzymemap_73498
AKRT012261	CSCC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O>>NC(=O)[C@@H](N)Cc1ccccc1	enzymemap_75790
AKRT017196	NC(=O)[C@@H](N)Cc1ccccc1>>NC(=O)C(=O)Cc1ccccc1	enzymemap_21689
AKRT017197	NC(=O)[C@@H](N)Cc1ccccc1>>NC(=O)[C@H](N)Cc1ccccc1	None
AKRT017198	NC(=O)[C@@H](N)Cc1ccccc1>>N[C@@H](Cc1ccccc1)C(=O)O	enzymemap_64904
AKRT017209	NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1>>NC(=O)[C@@H](N)Cc1ccccc1	enzymemap_72104
AKRT017210	NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1>>NC(=O)[C@@H](N)Cc1ccccc1.O=C(O)CNC(=O)OCc1ccccc1	None
AKRT017211	NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O>>NC(=O)[C@@H](N)Cc1ccccc1	enzymemap_65098
AKRT017213	NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1>>NC(=O)[C@@H](N)Cc1ccccc1	enzymemap_65946
AKRT017217	NC(=O)[C@H](N)Cc1ccccc1>>NC(=O)[C@@H](N)Cc1ccccc1	None
AKRT017548	NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O>>NC(=O)[C@@H](N)Cc1ccccc1	enzymemap_66647