(3S)-3-acetamido-3-[(4-nitrophenyl)carbamoyl]propanoic acid

• ChemBase ID: 131670
• Molecular Formular: C12H13N3O6
• Molecular Mass: 295.24812
• Monoisotopic Mass: 295.08043515
• SMILES: CC(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C
• InChI: InChI=1S/C12H13N3O6/c1-7(16)13-10(6-11(17)18)12(19)14-8-2-4-9(5-3-8)15(20)21/h2-5,10H,6H2,1H3,(H,13,16)(H,14,19)(H,17,18)/t10-/m0/s1
• InChIKey: CZAFZGHQNCYTDG-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-acetamido-3-[(4-nitrophenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: (3S)-3-acetamido-3-[(4-nitrophenyl)carbamoyl]propanoic acid
• Synonyms: N-Acetyl-L-aspartic acid α-(p-nitroanilide)

Database IDs

• CAS Number: 41149-01-3
• MDL Number: MFCD00078863
• PubChem SID: 24890734; 162225947
• PubChem CID: 7408237

CALCULATED PROPERTIES

• Acid pKa: 3.5204906
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9993612
• LogD (pH = 7.4): -3.396574
• Log P: -0.027390534
• Molar Refractivity: 71.5785 cm^3
• Polarizability: 26.399454 Å^3
• Polar Surface Area: 141.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C