3,4,8-trimethyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}pentanoate

• ChemBase ID: 195992
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)C(NC(=O)OC(C)(C)C)CCC)C)C
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H29NO6/c1-8-9-16(23-21(26)29-22(5,6)7)20(25)27-17-11-10-15-12(2)13(3)19(24)28-18(15)14(17)4/h10-11,16H,8-9H2,1-7H3,(H,23,26)
• InChIKey: NSVQMDHNZDUTNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,8-trimethyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}pentanoate
• IUPAC Traditional name: 3,4,8-trimethyl-2-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]pentanoate

Database IDs

• PubChem SID: 164251902
• PubChem CID: 3730270

CALCULATED PROPERTIES

• Acid pKa: 13.0345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.70281
• LogD (pH = 7.4): 4.702809
• Log P: 4.70281
• Molar Refractivity: 108.2129 cm^3
• Polarizability: 42.237736 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds