(2S)-2-[(4-nitrophenyl)formamido]pentanedioic acid

• ChemBase ID: 797019
• Molecular Formular: C12H12N2O7
• Molecular Mass: 296.23288
• Monoisotopic Mass: 296.06445073
• SMILES: C(=O)([C@H](CCC(=O)O)NC(=O)c1ccc(cc1)[N+](=O)[O-])O
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H12N2O7/c15-10(16)6-5-9(12(18)19)13-11(17)7-1-3-8(4-2-7)14(20)21/h1-4,9H,5-6H2,(H,13,17)(H,15,16)(H,18,19)/t9-/m0/s1
• InChIKey: NOJZBJAFCSWMKC-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4-nitrophenyl)formamido]pentanedioic acid
• IUPAC Traditional name: (2S)-2-[(4-nitrophenyl)formamido]pentanedioic acid
• Synonyms: (S)-2-(4-NitrobenzaMido)pentanedioic acid

Database IDs

• CAS Number: 6758-40-3; 33240-56-1

CALCULATED PROPERTIES

• Acid pKa: 2.7307727
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.930741
• LogD (pH = 7.4): -6.183552
• Log P: 0.6811432
• Molar Refractivity: 67.7225 cm^3
• Polarizability: 25.582268 Å^3
• Polar Surface Area: 146.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%