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

• ChemBase ID: 198001
• Molecular Formular: C21H26ClNO6
• Molecular Mass: 423.88724
• Monoisotopic Mass: 423.14486524
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H26ClNO6/c1-7-12-8-17(24)27-15-10-16(14(22)9-13(12)15)28-19(25)18(11(2)3)23-20(26)29-21(4,5)6/h8-11,18H,7H2,1-6H3,(H,23,26)/t18-/m0/s1
• InChIKey: ZWBZYIDDUCKFIJ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253911
• PubChem CID: 1752169

CALCULATED PROPERTIES

• Acid pKa: 12.301878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7628555
• LogD (pH = 7.4): 4.7628508
• Log P: 4.7628555
• Molar Refractivity: 108.091 cm^3
• Polarizability: 42.407417 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