(3S)-3-amino-3-(4-nitrophenyl)propanoic acid

• ChemBase ID: 801073
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: C(=O)(C[C@@H](c1ccc(cc1)[N+](=O)[O-])N)O
• Canonical SMILES: OC(=O)C[C@@H](c1ccc(cc1)[N+](=O)[O-])N
• InChI: InChI=1S/C9H10N2O4/c10-8(5-9(12)13)6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1
• InChIKey: JVQPVKJZKRICRR-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(4-nitrophenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-(4-nitrophenyl)propanoic acid
• Synonyms: (S)-3-Amino-3-(4-nitro-phenyl)-propionic acid

Database IDs

• CAS Number: 501030-96-2

CALCULATED PROPERTIES

• Acid pKa: 2.8889108
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4497057
• LogD (pH = 7.4): -1.4515712
• Log P: -1.4491788
• Molar Refractivity: 51.3061 cm^3
• Polarizability: 19.836714 Å^3
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%