(2S)-2-[(tert-butylcarbamoyl)amino]-3-methylbutanoic acid

• ChemBase ID: 270019
• Molecular Formular: C10H20N2O3
• Molecular Mass: 216.2774
• Monoisotopic Mass: 216.14739251
• SMILES: C(=O)(N[C@H](C(=O)O)C(C)C)NC(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C10H20N2O3/c1-6(2)7(8(13)14)11-9(15)12-10(3,4)5/h6-7H,1-5H3,(H,13,14)(H2,11,12,15)/t7-/m0/s1
• InChIKey: RCDXPYXXFNYXKK-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10011644
• PubChem SID: 164325929
• PubChem CID: 28508763

CALCULATED PROPERTIES

• Acid pKa: 4.3137646
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.13995148
• LogD (pH = 7.4): -1.8812094
• Log P: 1.0717207
• Molar Refractivity: 56.3157 cm^3
• Polarizability: 22.059664 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.874

Product Information

• Purity: 95%