(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 4-{[(benzyloxy)carbonyl]amino}butanoate

• ChemBase ID: 182969
• Molecular Formular: C24H33NO9
• Molecular Mass: 479.52012
• Monoisotopic Mass: 479.21553164
• SMILES: C12C(O[C@@H](C1OC(=O)CCCNC(=O)OCc1ccccc1)[C@H]1OC(OC1)(C)C)OC(O2)(C)C
• Canonical SMILES: O=C(OC1C2OC(OC2O[C@@H]1[C@@H]1COC(O1)(C)C)(C)C)CCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H33NO9/c1-23(2)29-14-16(32-23)18-19(20-21(31-18)34-24(3,4)33-20)30-17(26)11-8-12-25-22(27)28-13-15-9-6-5-7-10-15/h5-7,9-10,16,18-21H,8,11-14H2,1-4H3,(H,25,27)/t16-,18+,19?,20?,21?/m0/s1
• InChIKey: WRZCTNADBXUVGP-ZHFMNDFPSA-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 4-{[(benzyloxy)carbonyl]amino}butanoate
• 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 4-{[(benzyloxy)carbonyl]amino}butanoate

Database IDs

• PubChem SID: 164238879
• PubChem CID: 16395579

CALCULATED PROPERTIES

• Acid pKa: 14.9888
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6775904
• LogD (pH = 7.4): 2.6775904
• Log P: 2.6775904
• Molar Refractivity: 117.983 cm^3
• Polarizability: 47.555267 Å^3
• Polar Surface Area: 110.78 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds