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

• ChemBase ID: 797403
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: C(=O)([C@H](Cc1ccc(cc1)OC(C)(C)C)NC(=O)OCc1ccccc1)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C21H25NO5/c1-21(2,3)27-17-11-9-15(10-12-17)13-18(19(23)24)22-20(25)26-14-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24)/t18-/m0/s1
• InChIKey: YKVBQSGNGCKQSV-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-3-[4-(tert-butoxy)phenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-3-[4-(tert-butoxy)phenyl]propanoic acid
• Synonyms: (S)-2-(((Benzyloxy)carbonyl)aMino)-3-(4-(tert-butoxy)phenyl)propanoic acid

Database IDs

• CAS Number: 5545-54-0

CALCULATED PROPERTIES

• Acid pKa: 3.4680643
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.114159
• LogD (pH = 7.4): 0.7518349
• Log P: 4.136514
• Molar Refractivity: 101.0651 cm^3
• Polarizability: 39.58713 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%