2-[(methoxycarbonyl)amino]-3-methylbutanoic acid

• ChemBase ID: 272350
• Molecular Formular: C7H13NO4
• Molecular Mass: 175.18242
• Monoisotopic Mass: 175.0844579
• SMILES: C(=O)(NC(C(=O)O)C(C)C)OC
• Canonical SMILES: COC(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C7H13NO4/c1-4(2)5(6(9)10)8-7(11)12-3/h4-5H,1-3H3,(H,8,11)(H,9,10)
• InChIKey: CEFVHPDFGLDQKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(methoxycarbonyl)amino]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[(methoxycarbonyl)amino]-3-methylbutanoic acid
• Synonyms: 2-[(methoxycarbonyl)amino]-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD11128988
• PubChem SID: 164328260
• PubChem CID: 13821101

CALCULATED PROPERTIES

• Acid pKa: 3.8882582
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8700931
• LogD (pH = 7.4): -2.4726963
• Log P: 0.74692166
• Molar Refractivity: 40.5603 cm^3
• Polarizability: 16.180851 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 0.863

Product Information

• Purity: 95%