(2S)-2-[(4-nitrophenyl)amino]propanoic acid

• ChemBase ID: 812922
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: N([C@@H](C)C(=O)O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)[C@@H](Nc1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H10N2O4/c1-6(9(12)13)10-7-2-4-8(5-3-7)11(14)15/h2-6,10H,1H3,(H,12,13)/t6-/m0/s1
• InChIKey: IABGQMFXJVXIMY-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4-nitrophenyl)amino]propanoic acid
• IUPAC Traditional name: (2S)-2-[(4-nitrophenyl)amino]propanoic acid
• Synonyms: (S)-N-(4-NITRO-PHENYL)-L-ALANINE

Database IDs

• CAS Number: 125376-35-4

CALCULATED PROPERTIES

• Acid pKa: 3.3585818
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.69438154
• LogD (pH = 7.4): -1.9802618
• Log P: 1.4327557
• Molar Refractivity: 53.1508 cm^3
• Polarizability: 19.48048 Å^3
• Polar Surface Area: 92.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%