3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 2-{[(tert-butoxy)carbonyl]amino}pentanoate

• ChemBase ID: 195483
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)C(NC(=O)OC(C)(C)C)CCC)C)C
• Canonical SMILES: CCCC(C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H29NO6/c1-8-9-15(23-21(26)29-22(5,6)7)20(25)28-17-11-12(2)10-16-18(17)13(3)14(4)19(24)27-16/h10-11,15H,8-9H2,1-7H3,(H,23,26)
• InChIKey: AHGMVPGCAGBBRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251393
• PubChem CID: 3774743

CALCULATED PROPERTIES

• Acid pKa: 13.151273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.70281
• LogD (pH = 7.4): 4.7028093
• Log P: 4.70281
• Molar Refractivity: 108.2129 cm^3
• Polarizability: 42.2378 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