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

• ChemBase ID: 196139
• Molecular Formular: C21H26ClNO6
• Molecular Mass: 423.88724
• Monoisotopic Mass: 423.14486524
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)Cl
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C21H26ClNO6/c1-11(2)7-15(23-20(26)29-21(4,5)6)19(25)28-17-10-16-13(9-14(17)22)12(3)8-18(24)27-16/h8-11,15H,7H2,1-6H3,(H,23,26)/t15-/m0/s1
• InChIKey: COBLEPBJWOTBDZ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252049
• PubChem CID: 1800154

CALCULATED PROPERTIES

• Acid pKa: 12.429923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6849017
• LogD (pH = 7.4): 4.6848984
• Log P: 4.6849017
• Molar Refractivity: 108.168 cm^3
• Polarizability: 42.40755 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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