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

• ChemBase ID: 811846
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: N[C@@H](Cc1ccc(cc1)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])N
• InChI: InChI=1S/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3/t9-/m0/s1
• InChIKey: FUFUQQWIXMPZFU-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
• IUPAC Traditional name: methyl 4-nitrophenylalaninate
• Synonyms: 4-NITRO-PHENYLALANINE METHYL ESTER

Database IDs

• CAS Number: 85317-52-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23028962
• LogD (pH = 7.4): 1.0476173
• Log P: 1.1634933
• Molar Refractivity: 56.2059 cm^3
• Polarizability: 21.903345 Å^3
• Polar Surface Area: 95.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%