2-[(methoxycarbonyl)amino]-4-methylpentanoic acid

• ChemBase ID: 264000
• Molecular Formular: C8H15NO4
• Molecular Mass: 189.209
• Monoisotopic Mass: 189.10010797
• SMILES: C(=O)(NC(C(=O)O)CC(C)C)OC
• Canonical SMILES: COC(=O)NC(C(=O)O)CC(C)C
• InChI: InChI=1S/C8H15NO4/c1-5(2)4-6(7(10)11)9-8(12)13-3/h5-6H,4H2,1-3H3,(H,9,12)(H,10,11)
• InChIKey: NPRGOLCTGVFFGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(methoxycarbonyl)amino]-4-methylpentanoic acid
• IUPAC Traditional name: 2-[(methoxycarbonyl)amino]-4-methylpentanoic acid
• Synonyms: 2-[(methoxycarbonyl)amino]-4-methylpentanoic acid

Database IDs

• MDL Number: MFCD11128984
• PubChem SID: 164319910
• PubChem CID: 13821105

CALCULATED PROPERTIES

• Acid pKa: 3.9867368
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.408683
• LogD (pH = 7.4): -2.0530915
• Log P: 1.1135366
• Molar Refractivity: 45.2383 cm^3
• Polarizability: 17.99616 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.392

Product Information

• Purity: 95%