Molecule

2-(2-Amino-3-methyl-butyrylamino)-propionic acid

AlkaPlorer ID: AK403888

Synonym: None

IUPAC Name: (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoic acid

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

InChI: InChI=1S/C8H16N2O3/c1-4(2)6(9)7(11)10-5(3)8(12)13/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1

InChIKey: HSRXSKHRSXRCFC-WDSKDSINSA-N

PubChem CID: 6992638

CAS: 27493-61-4

LOTUS: LTS0088599

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Trypanosoma brucei	Trypanosoma	Trypanosomatidae	Trypanosomatida	Kinetoplastea	Euglenozoa	None	Eukaryota

Molecule Weight: 188.227

TPSA？: 95.91

MolLogP？: 0.3992999999999996

Number of H-Donors: 3

Number of H-Acceptors: 3

RingCount: 0

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Oligopeptide transporter small intestine isoform	Ki	90000.0	nM	10.1021/jm030976x
Rattus norvegicus	Tripeptidyl aminopeptidase	Ki	9000000.0	nM	10.1021/jm990226g
None	No relevant target	LogP	3.04	None	10.1021/jm00393a031
None	Unchecked	Log 1/T	1.16	None	10.1021/jm00014a022
None	Unchecked	Log 1/T	1.16	None	10.1021/jm00393a031

AKRT ID	Reaction	Reaction Link ID
AKRT006206	CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O>>CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)O	enzymemap_67061
AKRT006208	CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O>>CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)O	enzymemap_66866
AKRT006210	CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1>>CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)O	enzymemap_66804
AKRT006211	CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)O>>CC(C)[C@H](N)C(=O)O	enzymemap_65152
AKRT006212	CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)O>>C[C@H](N)C(=O)O	enzymemap_65152
AKRT006252	CC(C)[C@H](N)C(=O)O.C[C@H](N)C(=O)O>>CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)O	enzymemap_90894
AKRT006403	CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)O>>CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)O	enzymemap_66707