Molecule ID: 65124

IUPAC Name: (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid

Description: The molecule is a 3-nitrotyrosine comprising L-tyrosine having a nitro group at the 3-position on the phenyl ring. It is a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a 3-nitrotyrosine. It is an enantiomer of a 3-nitro-D-tyrosine.

SMILES: N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O

SELFIES: [N][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O]

InChI: InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1

Molecular Properties:
- Polar Surface Area: 129.0 Ų
- LogP: -2.0