(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(2,4,6-trimethylphenyl)butanoic acid

• ChemBase ID: 809704
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: C(=O)([C@H](CCc1c(cc(cc1C)C)C)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CCc1c(C)cc(cc1C)C
• InChI: InChI=1S/C18H27NO4/c1-11-9-12(2)14(13(3)10-11)7-8-15(16(20)21)19-17(22)23-18(4,5)6/h9-10,15H,7-8H2,1-6H3,(H,19,22)(H,20,21)/t15-/m0/s1
• InChIKey: YJVIPMPKGXYOFX-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(2,4,6-trimethylphenyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-(2,4,6-trimethylphenyl)butanoic acid
• Synonyms: (S)-2-TERT-BUTOXYCARBONYLAMINO-4-(2,4,6-TRIMETHYL-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.316193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3451428
• LogD (pH = 7.4): 1.6034006
• Log P: 4.5545454
• Molar Refractivity: 89.7139 cm^3
• Polarizability: 34.616558 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%