methyl (2S)-3-phenyl-2-{[1,3,4,5-tetrakis(acetyloxy)cyclohexyl]formamido}propanoate

• ChemBase ID: 181819
• Molecular Formular: C25H31NO11
• Molecular Mass: 521.51374
• Monoisotopic Mass: 521.18971082
• SMILES: C1(C(=O)N[C@H](C(=O)OC)Cc2ccccc2)(CC(C(C(C1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)C1(OC(=O)C)CC(OC(=O)C)C(C(C1)OC(=O)C)OC(=O)C)Cc1ccccc1
• InChI: InChI=1S/C25H31NO11/c1-14(27)34-20-12-25(37-17(4)30,13-21(35-15(2)28)22(20)36-16(3)29)24(32)26-19(23(31)33-5)11-18-9-7-6-8-10-18/h6-10,19-22H,11-13H2,1-5H3,(H,26,32)/t19-,20?,21?,22?,25?/m0/s1
• InChIKey: RAULZWBDMGIBHY-HMNVQUIHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-phenyl-2-{[1,3,4,5-tetrakis(acetyloxy)cyclohexyl]formamido}propanoate
• IUPAC Traditional name: methyl (2S)-3-phenyl-2-{[1,3,4,5-tetrakis(acetyloxy)cyclohexyl]formamido}propanoate

Database IDs

• PubChem SID: 164237729
• PubChem CID: 16395292

CALCULATED PROPERTIES

• Acid pKa: 11.760017
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.33491302
• LogD (pH = 7.4): 0.33489645
• Log P: 0.33491322
• Molar Refractivity: 122.9967 cm^3
• Polarizability: 49.863255 Å^3
• Polar Surface Area: 160.6 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds