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

• ChemBase ID: 196981
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)C(NC(=O)OC(C)(C)C)CCC)cc2)C)C
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H27NO6/c1-7-8-16(22-20(25)28-21(4,5)6)19(24)26-14-9-10-15-12(2)13(3)18(23)27-17(15)11-14/h9-11,16H,7-8H2,1-6H3,(H,22,25)
• InChIKey: RCTAGCCHFWLWDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252891
• PubChem CID: 3728399

CALCULATED PROPERTIES

• Acid pKa: 12.948214
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1893888
• LogD (pH = 7.4): 4.1893873
• Log P: 4.1893888
• Molar Refractivity: 103.1717 cm^3
• Polarizability: 40.475563 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