(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(4-tert-butylphenyl)propanoic acid

• ChemBase ID: 810303
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: C(=O)(C[C@@H](c1ccc(cc1)C(C)(C)C)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)C[C@@H](c1ccc(cc1)C(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H27NO4/c1-17(2,3)13-9-7-12(8-10-13)14(11-15(20)21)19-16(22)23-18(4,5)6/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/t14-/m0/s1
• InChIKey: XPQYIRGHKJEIKE-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(4-tert-butylphenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid
• Synonyms: (S)-3-TERT-BUTOXYCARBONYLAMINO-3-(4-TERT-BUTYL-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.675771
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0269015
• LogD (pH = 7.4): 1.2490625
• Log P: 3.910931
• Molar Refractivity: 88.5245 cm^3
• Polarizability: 34.763195 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%