(2S)-3-{[(tert-butoxy)carbonyl]amino}-2-{[4-(propan-2-yl)phenyl]methyl}propanoic acid

• ChemBase ID: 809797
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: C(=O)([C@@H](Cc1ccc(cc1)C(C)C)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H](C(=O)O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C18H27NO4/c1-12(2)14-8-6-13(7-9-14)10-15(16(20)21)11-19-17(22)23-18(3,4)5/h6-9,12,15H,10-11H2,1-5H3,(H,19,22)(H,20,21)/t15-/m0/s1
• InChIKey: NJTNBHQHHUMGGT-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{[(tert-butoxy)carbonyl]amino}-2-{[4-(propan-2-yl)phenyl]methyl}propanoic acid
• IUPAC Traditional name: (2S)-3-[(tert-butoxycarbonyl)amino]-2-[(4-isopropylphenyl)methyl]propanoic acid
• Synonyms: (S)-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-3-(4-ISOPROPYL-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 4.660408
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.050613
• LogD (pH = 7.4): 1.2729117
• Log P: 3.9480026
• Molar Refractivity: 89.0371 cm^3
• Polarizability: 34.76662 Å^3
• Polar Surface Area: 75.63 Å^2

PROPERTIES

Product Information

• Purity: 98%