3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate

• ChemBase ID: 196039
• Molecular Formular: C29H35NO6
• Molecular Mass: 493.5913
• Monoisotopic Mass: 493.24643785
• SMILES: c1(c(c(=O)oc2c1c(OC(=O)CCCCCNC(=O)OC(C)(C)C)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCCCCC(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1
• InChI: InChI=1S/C29H35NO6/c1-19-16-23(34-25(31)14-10-7-11-15-30-28(33)36-29(3,4)5)26-20(2)22(27(32)35-24(26)17-19)18-21-12-8-6-9-13-21/h6,8-9,12-13,16-17H,7,10-11,14-15,18H2,1-5H3,(H,30,33)
• InChIKey: CENSXQFGLNQQET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 3-benzyl-4,7-dimethyl-2-oxochromen-5-yl 6-[(tert-butoxycarbonyl)amino]hexanoate

Database IDs

• PubChem SID: 164251949
• PubChem CID: 5216339

CALCULATED PROPERTIES

• Acid pKa: 15.225764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.1601386
• LogD (pH = 7.4): 6.1601386
• Log P: 6.1601386
• Molar Refractivity: 137.9464 cm^3
• Polarizability: 53.64429 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds