(2S)-2-amino-3-(3-nitrophenyl)propanoic acid

• ChemBase ID: 77361
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: O=C([C@H](Cc1cc(ccc1)[N+](=O)[O-])N)O
• Canonical SMILES: OC(=O)[C@H](Cc1cccc(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-2-1-3-7(4-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1
• InChIKey: YTHDRUZHNYKZGF-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(3-nitrophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(3-nitrophenyl)propanoic acid
• Synonyms: 3-Nitro-D-phenylalanine

Database IDs

• CAS Number: 169530-97-6
• MDL Number: MFCD04117829
• PubChem SID: 162042234
• PubChem CID: 2761812

CALCULATED PROPERTIES

• Acid pKa: 1.1636113
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2450111
• LogD (pH = 7.4): -1.2491598
• Log P: -1.2450106
• Molar Refractivity: 52.441 cm^3
• Polarizability: 19.838968 Å^3
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant