2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoic acid

• ChemBase ID: 118842
• Molecular Formular: C11H22N2O3
• Molecular Mass: 230.30398
• Monoisotopic Mass: 230.16304257
• SMILES: C(=O)(NC(C(=O)O)C(C)(C)C)NC(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)NC(C(C)(C)C)C(=O)O
• InChI: InChI=1S/C11H22N2O3/c1-10(2,3)7(8(14)15)12-9(16)13-11(4,5)6/h7H,1-6H3,(H,14,15)(H2,12,13,16)
• InChIKey: RAAPXVRHYBAJQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoic acid
• IUPAC Traditional name: 2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoic acid
• Synonyms: N-[(tert-butylamino)carbonyl]-3-methylvaline

Database IDs

• MDL Number: MFCD12176580
• PubChem SID: 162098699
• PubChem CID: 43468023

CALCULATED PROPERTIES

• Acid pKa: 4.3597517
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.280882
• LogD (pH = 7.4): -1.4689785
• Log P: 1.4497216
• Molar Refractivity: 60.7138 cm^3
• Polarizability: 23.889353 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.735

Product Information

• Purity: 95+%