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

• ChemBase ID: 197391
• Molecular Formular: C22H28ClNO6
• Molecular Mass: 437.91382
• Monoisotopic Mass: 437.1605153
• SMILES: c1(c2c(oc(=O)c1C)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)c(c2)Cl)C
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C22H28ClNO6/c1-11(2)8-16(24-21(27)30-22(5,6)7)20(26)29-18-10-17-14(9-15(18)23)12(3)13(4)19(25)28-17/h9-11,16H,8H2,1-7H3,(H,24,27)/t16-/m0/s1
• InChIKey: RMZANWVXPGXYFN-INIZCTEOSA-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}-4-methylpentanoate
• IUPAC Traditional name: 6-chloro-3,4-dimethyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

Database IDs

• PubChem SID: 164253301
• PubChem CID: 1751019

CALCULATED PROPERTIES

• Acid pKa: 12.379508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0804524
• LogD (pH = 7.4): 5.080448
• Log P: 5.0804524
• Molar Refractivity: 112.5251 cm^3
• Polarizability: 44.23844 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