ethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate

• ChemBase ID: 795819
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: N[C@@H](Cc1ccc(cc1)[N+](=O)[O-])C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])N
• InChI: InChI=1S/C11H14N2O4/c1-2-17-11(14)10(12)7-8-3-5-9(6-4-8)13(15)16/h3-6,10H,2,7,12H2,1H3/t10-/m0/s1
• InChIKey: BNIKYBDDYIQCEB-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
• IUPAC Traditional name: ethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
• Synonyms: Ethyl 4-nitro-L-phenylalanine

Database IDs

• CAS Number: 34276-53-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12682833
• LogD (pH = 7.4): 1.4045025
• Log P: 1.5203012
• Molar Refractivity: 60.9545 cm^3
• Polarizability: 23.731909 Å^3
• Polar Surface Area: 95.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%