8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}pentanoate

• ChemBase ID: 196326
• Molecular Formular: C23H31NO6
• Molecular Mass: 417.49534
• Monoisotopic Mass: 417.21513772
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(=O)C(NC(=O)OC(C)(C)C)CCC
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2CCC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H31NO6/c1-7-9-15-13-19(25)29-20-14(3)18(12-11-16(15)20)28-21(26)17(10-8-2)24-22(27)30-23(4,5)6/h11-13,17H,7-10H2,1-6H3,(H,24,27)
• InChIKey: XADGCNMPDAJJQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}pentanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-propylchromen-7-yl 2-[(tert-butoxycarbonyl)amino]pentanoate

Database IDs

• PubChem SID: 164252236
• PubChem CID: 3589911

CALCULATED PROPERTIES

• Acid pKa: 13.035171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.196397
• LogD (pH = 7.4): 5.196396
• Log P: 5.196397
• Molar Refractivity: 113.0578 cm^3
• Polarizability: 44.07357 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds