(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl 2-(2-{[(benzyloxy)carbonyl]amino}acetamido)-3-phenylpropanoate

• ChemBase ID: 211191
• Molecular Formular: C31H38N2O10
• Molecular Mass: 598.64082
• Monoisotopic Mass: 598.25264543
• SMILES: C12C([C@H](OC1OC(O2)(C)C)[C@H]1OC(OC1)(C)C)OC(=O)C(NC(=O)CNC(=O)OCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)OC1C2OC(OC2O[C@@H]1[C@@H]1COC(O1)(C)C)(C)C)Cc1ccccc1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H38N2O10/c1-30(2)38-18-22(41-30)24-25(26-28(40-24)43-31(3,4)42-26)39-27(35)21(15-19-11-7-5-8-12-19)33-23(34)16-32-29(36)37-17-20-13-9-6-10-14-20/h5-14,21-22,24-26,28H,15-18H2,1-4H3,(H,32,36)(H,33,34)/t21?,22-,24+,25?,26?,28?/m0/s1
• InChIKey: PGIQKXPBSUHAPP-CEZOMIPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl 2-(2-{[(benzyloxy)carbonyl]amino}acetamido)-3-phenylpropanoate
• IUPAC Traditional name: (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl 2-(2-{[(benzyloxy)carbonyl]amino}acetamido)-3-phenylpropanoate

Database IDs

• PubChem SID: 164267101
• PubChem CID: 16403717

CALCULATED PROPERTIES

• Acid pKa: 12.0241995
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 3.2717237
• LogD (pH = 7.4): 3.2717147
• Log P: 3.2717237
• Molar Refractivity: 150.445 cm^3
• Polarizability: 60.179794 Å^3
• Polar Surface Area: 139.88 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds