2-oxo-2H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate

• ChemBase ID: 197482
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: o1c2cc(OC(=O)CCCCCNC(=O)OC(C)(C)C)ccc2ccc1=O
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H25NO6/c1-20(2,3)27-19(24)21-12-6-4-5-7-17(22)25-15-10-8-14-9-11-18(23)26-16(14)13-15/h8-11,13H,4-7,12H2,1-3H3,(H,21,24)
• InChIKey: BHVSILIUXHHWEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 2-oxochromen-7-yl 6-[(tert-butoxycarbonyl)amino]hexanoate

Database IDs

• PubChem SID: 164253392
• PubChem CID: 1751179

CALCULATED PROPERTIES

• Acid pKa: 15.270093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3733995
• LogD (pH = 7.4): 3.3733995
• Log P: 3.3733995
• Molar Refractivity: 99.5701 cm^3
• Polarizability: 38.64264 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