Molecule

Gf

AlkaPlorer ID: AK037984

Synonym: None

IUPAC Name: (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid

Structure

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

InChI: InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1

InChIKey: JBCLFWXMTIKCCB-VIFPVBQESA-N

Reference

Effects of MeJA on Arabidopsis metabolome under endogenous JA deficiency

PubChem CID: 92953

CAS: 3321-03-7

LOTUS: LTS0125100

SuperNatural Ⅲ: SN0160709-02

NPASS: NPC164859

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Homo sapiens	Homo	Hominidae	Primates	Mammalia	Chordata	Metazoa	Eukaryota
Hypericum japonicum	Hypericum	Hypericaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 222.244

TPSA？: 95.91

MolLogP？: 0.5974999999999997

Number of H-Donors: 3

Number of H-Acceptors: 3

RingCount: 1

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Angiotensin-converting enzyme	IC50	602559.59	nM	10.1021/jm00068a017
Homo sapiens	Angiotensin-converting enzyme	IC50	630957.34	nM	10.1021/jm00014a022
Homo sapiens	Angiotensin-converting enzyme	logIC50	2.44	None	10.1016/j.ejmech.2014.07.015
Homo sapiens	Oligopeptide transporter small intestine isoform	EC50	130000.0	nM	10.1021/jm0511029
Homo sapiens	Oligopeptide transporter small intestine isoform	IC50	170000.0	nM	10.1021/jm0511029
Homo sapiens	Oligopeptide transporter small intestine isoform	max activation	111.0	%	10.1021/jm0511029
Homo sapiens	Oligopeptide transporter small intestine isoform	Ratio	830.0	None	10.1021/jm0511029
Homo sapiens	Plasma	T1/2	1.192	hr	10.1016/j.bmc.2009.04.014
Homo sapiens	Solute carrier family 15 member 2	Activity	0.0	%	10.1016/0005-2736(95)80036-f
Rattus norvegicus	Oligopeptide transporter, kidney isoform	Activity	nan	None	10.1152/ajpcell.1998.275.4.c967
Rattus norvegicus	Oligopeptide transporter, kidney isoform	Ki	8000.0	nM	10.1007/s004240000339
Rattus norvegicus	Rattus norvegicus	Recovery	19.0	%	10.1016/0960-894X(95)00379-8
Rattus norvegicus	Solute carrier family 15 member 1	Ki	170000.0	nM	10.1007/s004240000339
Rattus norvegicus	Tripeptidyl aminopeptidase	Ki	470000.0	nM	10.1021/jm990226g
Saccharomyces cerevisiae	General amino-acid permease GAP1	Activity	15.0	%	10.1038/nchembio.132
Saccharomyces cerevisiae	General amino-acid permease GAP1	Inhibition	30.0	%	10.1038/nchembio.132
None	ADMET	Hydrolysis	98.6	nM min-1	10.1021/jm00088a019
None	No relevant target	LogP	2.31	None	10.1021/jm00393a031
None	Unchecked	Log 1/T	1.8	None	10.1021/jm00014a022
None	Unchecked	Log 1/T	1.8	None	10.1021/jm00393a031

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT005865	CC(C)C[C@H](NC(=O)CNC(=O)Oc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O>>NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	enzymemap_74047
AKRT006037	CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(=O)N[C@@H](C)C(=O)O>>NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	enzymemap_74024
AKRT006040	CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(=O)O>>NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	enzymemap_75143
AKRT009733	CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN>>NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	enzymemap_66675
AKRT011114	COC(=O)[C@H](Cc1ccccc1)NC(=O)CN>>NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	enzymemap_66674
AKRT011589	COc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)CN)cc2ccccc12>>NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	enzymemap_66623
AKRT013859	C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(=O)O>>NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	enzymemap_75144
AKRT014929	Cc1cc(=O)oc2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)CN)ccc12>>Cc1cc(=O)oc2cc(N)ccc12.NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	None
AKRT014930	Cc1cc(=O)oc2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)CN)ccc12>>NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	enzymemap_66626
AKRT015961	N=C(N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O>>NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	enzymemap_66768
AKRT015982	N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O>>NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	enzymemap_64761
AKRT017536	NCC(=O)NC(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1>>NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	enzymemap_66630
AKRT017546	NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O>>NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	enzymemap_64973
AKRT017593	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1>>NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	enzymemap_66620
AKRT017594	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1>>NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.Nc1ccc([N+](=O)[O-])cc1	None
AKRT017595	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1>>NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	enzymemap_66611
AKRT017596	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1>>NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.Nc1ccc2ccccc2c1	None
AKRT017597	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.NCC(=O)O>>NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	MNXR144302
AKRT017598	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O>>NCC(=O)O	enzymemap_64745
AKRT017599	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O>>N[C@@H](Cc1ccccc1)C(=O)O	enzymemap_64745
AKRT017600	NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O>>NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	enzymemap_66650
AKRT019911	N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O>>NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	enzymemap_66926