2-{methyl[(3-nitrophenyl)carbamoyl]amino}acetic acid

• ChemBase ID: 258233
• Molecular Formular: C10H11N3O5
• Molecular Mass: 253.21144
• Monoisotopic Mass: 253.06987047
• SMILES: [N+](=O)(c1cc(NC(=O)N(CC(=O)O)C)ccc1)[O-]
• Canonical SMILES: OC(=O)CN(C(=O)Nc1cccc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C10H11N3O5/c1-12(6-9(14)15)10(16)11-7-3-2-4-8(5-7)13(17)18/h2-5H,6H2,1H3,(H,11,16)(H,14,15)
• InChIKey: YEUCYFFHFOXFMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{methyl[(3-nitrophenyl)carbamoyl]amino}acetic acid
• IUPAC Traditional name: {methyl[(3-nitrophenyl)carbamoyl]amino}acetic acid
• Synonyms: (methyl{[(3-nitrophenyl)amino]carbonyl}amino)acetic acid

Database IDs

• MDL Number: MFCD11831721
• PubChem SID: 164314143
• PubChem CID: 29788937

CALCULATED PROPERTIES

• Acid pKa: 2.8893685
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8195336
• LogD (pH = 7.4): -2.7436132
• Log P: 0.74273026
• Molar Refractivity: 62.8004 cm^3
• Polarizability: 22.60851 Å^3
• Polar Surface Area: 115.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 1.282

Product Information

• Purity: 95%