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

• ChemBase ID: 810178
• Molecular Formular: C15H27NO4
• Molecular Mass: 285.37918
• Monoisotopic Mass: 285.19400835
• SMILES: C(=O)([C@H](CNC(=O)OC(C)(C)C)CC1CCCCC1)O
• Canonical SMILES: OC(=O)[C@@H](CC1CCCCC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H27NO4/c1-15(2,3)20-14(19)16-10-12(13(17)18)9-11-7-5-4-6-8-11/h11-12H,4-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1
• InChIKey: PYQXQWQFYLNGKI-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{[(tert-butoxy)carbonyl]amino}-2-(cyclohexylmethyl)propanoic acid
• IUPAC Traditional name: (2S)-3-[(tert-butoxycarbonyl)amino]-2-(cyclohexylmethyl)propanoic acid
• Synonyms: (S)-3-TERT-BUTOXYCARBONYLAMINO-2-CYCLOHEXYLMETHYL-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.672475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2838662
• LogD (pH = 7.4): 0.5060464
• Log P: 3.1707573
• Molar Refractivity: 75.9017 cm^3
• Polarizability: 30.075012 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%