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

• ChemBase ID: 77359
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: O=C([C@H](Cc1c(cccc1)[N+](=O)[O-])N)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccccc1[N+](=O)[O-])N
• InChI: InChI=1S/C9H10N2O4/c10-7(9(12)13)5-6-3-1-2-4-8(6)11(14)15/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1
• InChIKey: SDZGVFSSLGTJAJ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 169383-17-9
• MDL Number: MFCD00270360; MFCD00270361
• PubChem SID: 162042232
• PubChem CID: 2761811

CALCULATED PROPERTIES

• Acid pKa: 1.1713606
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2450142
• LogD (pH = 7.4): -1.2505673
• Log P: -1.2450018
• Molar Refractivity: 52.441 cm^3
• Polarizability: 19.839172 Å^3
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.893

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%