3-{[(4-nitrophenyl)carbamoyl]amino}propanoic acid

• ChemBase ID: 129671
• Molecular Formular: C10H11N3O5
• Molecular Mass: 253.21144
• Monoisotopic Mass: 253.06987047
• SMILES: c1cc(ccc1NC(=O)NCCC(=O)O)[N+](=O)[O-]
• Canonical SMILES: O=C(Nc1ccc(cc1)[N+](=O)[O-])NCCC(=O)O
• InChI: InChI=1S/C10H11N3O5/c14-9(15)5-6-11-10(16)12-7-1-3-8(4-2-7)13(17)18/h1-4H,5-6H2,(H,14,15)(H2,11,12,16)
• InChIKey: MYMZLBHZVRWYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-nitrophenyl)carbamoyl]amino}propanoic acid
• IUPAC Traditional name: suosan
• Synonyms: N-(((4-Nitrophenyl)amino)carbonyl)-β-alanine monosodium salt; Suosan

Database IDs

• CAS Number: 140-46-5
• PubChem SID: 162223960
• PubChem CID: 8804; 8803
• Wikipedia Title: Suosan

CALCULATED PROPERTIES

• Acid pKa: 3.617653
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1222587
• LogD (pH = 7.4): -2.5807323
• Log P: 0.756067
• Molar Refractivity: 62.6031 cm^3
• Polarizability: 22.608307 Å^3
• Polar Surface Area: 124.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240°C