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

• ChemBase ID: 220850
• Molecular Formular: C25H26ClNO6
• Molecular Mass: 471.93004
• Monoisotopic Mass: 471.14486524
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)c(c2)Cl)c1ccccc1
• Canonical SMILES: CC([C@H](C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C25H26ClNO6/c1-14(2)22(27-24(30)33-25(3,4)5)23(29)32-20-13-19-17(11-18(20)26)16(12-21(28)31-19)15-9-7-6-8-10-15/h6-14,22H,1-5H3,(H,27,30)/t22-/m1/s1
• InChIKey: OBKOMQJAWRVQIR-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276760
• PubChem CID: 2065800

CALCULATED PROPERTIES

• Acid pKa: 12.236128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4520907
• LogD (pH = 7.4): 5.452085
• Log P: 5.4520907
• Molar Refractivity: 132.7607 cm^3
• Polarizability: 48.269737 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds