(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoic acid

• ChemBase ID: 796841
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: C(=O)([C@H](C(C)C)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)/t7-/m0/s1
• InChIKey: SZXBQTSZISFIAO-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoic acid
• Synonyms: (S)-2-((tert-Butoxycarbonyl)aMino)-3-Methylbutanoic acid

Database IDs

• CAS Number: 13734-41-3

CALCULATED PROPERTIES

• Acid pKa: 4.134047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.41959026
• LogD (pH = 7.4): -1.2763473
• Log P: 1.8008813
• Molar Refractivity: 54.3659 cm^3
• Polarizability: 21.639687 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%