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

• ChemBase ID: 796790
• Molecular Formular: C27H29NO5
• Molecular Mass: 447.52286
• Monoisotopic Mass: 447.20457303
• SMILES: C(=O)([C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)[C@@H](NC(=O)OC(C)(C)C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H29NO5/c1-26(2,3)33-25(31)28-23(24(29)30)19-32-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23H,19H2,1-3H3,(H,28,31)(H,29,30)/t23-/m0/s1
• InChIKey: PYLMUAAMLWWXJX-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(triphenylmethoxy)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(triphenylmethoxy)propanoic acid
• Synonyms: (S)-2-((tert-Butoxycarbonyl)aMino)-3-(trityloxy)propanoic acid

Database IDs

• CAS Number: 252897-67-9

CALCULATED PROPERTIES

• Acid pKa: 3.9448512
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1040616
• LogD (pH = 7.4): 2.4767148
• Log P: 5.666558
• Molar Refractivity: 126.7154 cm^3
• Polarizability: 49.17397 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%