(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 (2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 190346
• Molecular Formular: C26H37NO9
• Molecular Mass: 507.57328
• Monoisotopic Mass: 507.24683177
• SMILES: C12C([C@H](OC1OC(O2)(C)C)[C@H]1OC(OC1)(C)C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)OC1C2OC(OC2O[C@@H]1[C@@H]1COC(O1)(C)C)(C)C)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C26H37NO9/c1-15(2)12-17(27-24(29)30-13-16-10-8-7-9-11-16)22(28)32-20-19(18-14-31-25(3,4)34-18)33-23-21(20)35-26(5,6)36-23/h7-11,15,17-21,23H,12-14H2,1-6H3,(H,27,29)/t17-,18-,19+,20?,21?,23?/m0/s1
• InChIKey: YNIFGNHTUBRHLX-PHEPBRMQSA-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 (2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate
• 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 (2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate

Database IDs

• PubChem SID: 164246256
• PubChem CID: 16397502

CALCULATED PROPERTIES

• Acid pKa: 13.290542
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.9747908
• LogD (pH = 7.4): 3.9747903
• Log P: 3.9747908
• Molar Refractivity: 126.6961 cm^3
• Polarizability: 51.21246 Å^3
• Polar Surface Area: 110.78 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds