3-{[(tert-butoxy)carbonyl]amino}-5-methylhexanoic acid

• ChemBase ID: 816265
• Molecular Formular: C12H23NO4
• Molecular Mass: 245.31532
• Monoisotopic Mass: 245.16270822
• SMILES: C(=O)(CC(CC(C)C)NC(=O)OC(C)(C)C)O
• Canonical SMILES: CC(CC(NC(=O)OC(C)(C)C)CC(=O)O)C
• InChI: InChI=1S/C12H23NO4/c1-8(2)6-9(7-10(14)15)13-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)(H,14,15)
• InChIKey: XRVAMBSTOWHUMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-5-methylhexanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-5-methylhexanoic acid
• Synonyms: 3-(TERT-BUTOXYCARBONYLAMINO)-5-METHYLHEXANOIC ACID

Database IDs

• CAS Number: 132549-43-0

CALCULATED PROPERTIES

• Acid pKa: 4.7064877
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3948191
• LogD (pH = 7.4): -0.38292575
• Log P: 2.2523198
• Molar Refractivity: 63.6682 cm^3
• Polarizability: 25.295286 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%