4-[(methoxycarbonyl)amino]butanoic acid

• ChemBase ID: 271610
• Molecular Formular: C6H11NO4
• Molecular Mass: 161.15584
• Monoisotopic Mass: 161.06880784
• SMILES: C(=O)(NCCCC(=O)O)OC
• Canonical SMILES: COC(=O)NCCCC(=O)O
• InChI: InChI=1S/C6H11NO4/c1-11-6(10)7-4-2-3-5(8)9/h2-4H2,1H3,(H,7,10)(H,8,9)
• InChIKey: NRNSATHMPHIAMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(methoxycarbonyl)amino]butanoic acid
• IUPAC Traditional name: 4-[(methoxycarbonyl)amino]butanoic acid
• Synonyms: 4-[(methoxycarbonyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD11128968
• PubChem SID: 164327520
• PubChem CID: 21721284

CALCULATED PROPERTIES

• Acid pKa: 4.2546015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4508168
• LogD (pH = 7.4): -3.1792364
• Log P: -0.18366387
• Molar Refractivity: 36.5252 cm^3
• Polarizability: 14.371446 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.055

Product Information

• Purity: 95%