6-chloro-4-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 196469
• Molecular Formular: C24H24ClNO6
• Molecular Mass: 457.90346
• Monoisotopic Mass: 457.12921517
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)Cl
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)C)Cc1ccccc1
• InChI: InChI=1S/C24H24ClNO6/c1-14-10-21(27)30-19-13-20(17(25)12-16(14)19)31-22(28)18(11-15-8-6-5-7-9-15)26-23(29)32-24(2,3)4/h5-10,12-13,18H,11H2,1-4H3,(H,26,29)/t18-/m0/s1
• InChIKey: IHWJJTUBEBFHFP-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 6-chloro-4-methyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

Database IDs

• PubChem SID: 164252379
• PubChem CID: 1800941

CALCULATED PROPERTIES

• Acid pKa: 12.410892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.087118
• LogD (pH = 7.4): 5.0871143
• Log P: 5.087118
• Molar Refractivity: 119.1134 cm^3
• Polarizability: 46.443726 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds