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

• ChemBase ID: 256517
• Molecular Formular: C8H15NO4
• Molecular Mass: 189.209
• Monoisotopic Mass: 189.10010797
• SMILES: C(=O)(NC(C(=O)O)C(C)C)OCC
• Canonical SMILES: CCOC(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C8H15NO4/c1-4-13-8(12)9-6(5(2)3)7(10)11/h5-6H,4H2,1-3H3,(H,9,12)(H,10,11)
• InChIKey: ZAVWSNSSAROCIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09807004
• PubChem SID: 164312427
• PubChem CID: 4362039

CALCULATED PROPERTIES

• Acid pKa: 3.9831975
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.42189062
• LogD (pH = 7.4): -2.0648985
• Log P: 1.1037296
• Molar Refractivity: 45.3089 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): 1.612

Product Information

• Purity: 95%