4-methyl-2-oxo-2H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 184220
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2C)C(C)C
• InChI: InChI=1S/C20H25NO6/c1-11(2)17(21-19(24)27-20(4,5)6)18(23)25-13-7-8-14-12(3)9-16(22)26-15(14)10-13/h7-11,17H,1-6H3,(H,21,24)/t17-/m1/s1
• InChIKey: LRSNDINAPZGYQL-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240130
• PubChem CID: 1605709

CALCULATED PROPERTIES

• Acid pKa: 12.998235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7142422
• LogD (pH = 7.4): 3.7142413
• Log P: 3.7142422
• Molar Refractivity: 98.6852 cm^3
• Polarizability: 38.641678 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds