(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 (2R)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 183598
• Molecular Formular: C29H35NO9
• Molecular Mass: 541.5895
• Monoisotopic Mass: 541.23118171
• SMILES: C12C([C@H](OC1OC(O2)(C)C)[C@H]1OC(OC1)(C)C)OC(=O)[C@H](NC(=O)OCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(=O)OC1C2OC(OC2O[C@@H]1[C@@H]1COC(O1)(C)C)(C)C)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C29H35NO9/c1-28(2)34-17-21(37-28)22-23(24-26(36-22)39-29(3,4)38-24)35-25(31)20(15-18-11-7-5-8-12-18)30-27(32)33-16-19-13-9-6-10-14-19/h5-14,20-24,26H,15-17H2,1-4H3,(H,30,32)/t20-,21+,22-,23?,24?,26?/m1/s1
• InChIKey: MIJMDMUBCDQQSU-JKLVTLNOSA-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 (2R)-2-{[(benzyloxy)carbonyl]amino}-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 (2R)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164239508
• PubChem CID: 16395747

CALCULATED PROPERTIES

• Acid pKa: 13.228643
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.377007
• LogD (pH = 7.4): 4.3770065
• Log P: 4.377007
• Molar Refractivity: 137.6415 cm^3
• Polarizability: 55.245094 Å^3
• Polar Surface Area: 110.78 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds