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

• ChemBase ID: 196149
• Molecular Formular: C25H26ClNO6
• Molecular Mass: 471.93004
• Monoisotopic Mass: 471.14486524
• SMILES: c1(c2c(oc(=O)c1C)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)c(c2)Cl)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)C)Cc1ccccc1
• InChI: InChI=1S/C25H26ClNO6/c1-14-15(2)22(28)31-20-13-21(18(26)12-17(14)20)32-23(29)19(11-16-9-7-6-8-10-16)27-24(30)33-25(3,4)5/h6-10,12-13,19H,11H2,1-5H3,(H,27,30)/t19-/m0/s1
• InChIKey: VXQUDRNYFAHFSL-IBGZPJMESA-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-phenylpropanoate
• IUPAC Traditional name: 6-chloro-3,4-dimethyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

Database IDs

• PubChem SID: 164252059
• PubChem CID: 1800194

CALCULATED PROPERTIES

• Acid pKa: 12.364863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4826684
• LogD (pH = 7.4): 5.482664
• Log P: 5.4826684
• Molar Refractivity: 123.4705 cm^3
• Polarizability: 48.27777 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