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

• ChemBase ID: 197256
• Molecular Formular: C21H26ClNO6
• Molecular Mass: 423.88724
• Monoisotopic Mass: 423.14486524
• SMILES: c1(c2c(oc(=O)c1C)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c(c2)Cl)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)C)C(C)C
• InChI: InChI=1S/C21H26ClNO6/c1-10(2)17(23-20(26)29-21(5,6)7)19(25)28-16-9-15-13(8-14(16)22)11(3)12(4)18(24)27-15/h8-10,17H,1-7H3,(H,23,26)/t17-/m0/s1
• InChIKey: LYLMAFYSXKLKGU-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253166
• PubChem CID: 1750733

CALCULATED PROPERTIES

• Acid pKa: 12.301198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.713837
• LogD (pH = 7.4): 4.7138324
• Log P: 4.713837
• Molar Refractivity: 107.8471 cm^3
• Polarizability: 42.407314 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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