Molecule ID: 446755

IUPAC Name: 2-[4-[hydroxy-(4-nitrophenoxy)phosphoryl]butanoylamino]propanoic acid

Description: The molecule is an alanine derivative having a 4-(4-nitrophenylphospho)butanoyl group attached to the nitrogen of alanine. It is an alanine derivative, a C-nitro compound and an aryl phosphonate.

SMILES: CC(N=C(O)CCCP(=O)(O)Oc1ccc([N+](=O)[O-])cc1)C(=O)O

SELFIES: [C][C][Branch2][Ring1][S][N][=C][Branch1][C][O][C][C][C][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O]

InChI: InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)

Molecular Properties:
- Polar Surface Area: 159.0 Ų
- LogP: 0.2