3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase ID: 203253
• Molecular Formular: C30H35NO6
• Molecular Mass: 505.602
• Monoisotopic Mass: 505.24643785
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)C1CC[C@H](CNC(=O)OC(C)(C)C)CC1)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CCC(CC1)C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C30H35NO6/c1-19-24-15-14-23(17-26(24)36-28(33)25(19)16-20-8-6-5-7-9-20)35-27(32)22-12-10-21(11-13-22)18-31-29(34)37-30(2,3)4/h5-9,14-15,17,21-22H,10-13,16,18H2,1-4H3,(H,31,34)/t21-,22?
• InChIKey: DIIFASRPEMYWKU-YIRBZYSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 3-benzyl-4-methyl-2-oxochromen-7-yl 4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164259163
• PubChem CID: 1765987

CALCULATED PROPERTIES

• Acid pKa: 15.125717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.0909505
• LogD (pH = 7.4): 6.0909505
• Log P: 6.0909505
• Molar Refractivity: 140.1491 cm^3
• Polarizability: 54.832535 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds