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

• ChemBase ID: 196383
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C(NC(=O)OC(C)(C)C)CCC)CCC
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2CCC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H29NO6/c1-6-8-14-12-19(24)28-18-13-15(10-11-16(14)18)27-20(25)17(9-7-2)23-21(26)29-22(3,4)5/h10-13,17H,6-9H2,1-5H3,(H,23,26)
• InChIKey: LPEXQJKOPMYZRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252293
• PubChem CID: 3795071

CALCULATED PROPERTIES

• Acid pKa: 12.94889
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6829753
• LogD (pH = 7.4): 4.6829743
• Log P: 4.6829753
• Molar Refractivity: 108.0166 cm^3
• Polarizability: 42.31077 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds