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

• ChemBase ID: 197004
• Molecular Formular: C25H26ClNO6
• Molecular Mass: 471.93004
• Monoisotopic Mass: 471.14486524
• SMILES: c1(c(c2c(oc1=O)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)c(c2)Cl)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)Cc1ccccc1)C
• InChI: InChI=1S/C25H26ClNO6/c1-14-17-12-19(26)21(32-22(28)15(2)27-24(30)33-25(3,4)5)13-20(17)31-23(29)18(14)11-16-9-7-6-8-10-16/h6-10,12-13,15H,11H2,1-5H3,(H,27,30)/t15-/m0/s1
• InChIKey: XLXABVUYHHVYJZ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252914
• PubChem CID: 1750122

CALCULATED PROPERTIES

• Acid pKa: 12.200378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4047146
• LogD (pH = 7.4): 5.404709
• Log P: 5.4047146
• Molar Refractivity: 123.5475 cm^3
• Polarizability: 48.277298 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