4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 196615
• Molecular Formular: C27H31NO7S
• Molecular Mass: 513.60254
• Monoisotopic Mass: 513.18212334
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccc(cc1)OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H31NO7S/c1-16-22(33-25(30)21(13-14-36-6)28-26(31)35-27(2,3)4)12-11-19-20(15-23(29)34-24(16)19)17-7-9-18(32-5)10-8-17/h7-12,15,21H,13-14H2,1-6H3,(H,28,31)/t21-/m0/s1
• InChIKey: WLOLBBOKVINROM-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164252525
• PubChem CID: 1749255

CALCULATED PROPERTIES

• Acid pKa: 12.930879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9677296
• LogD (pH = 7.4): 4.967728
• Log P: 4.9677296
• Molar Refractivity: 147.5534 cm^3
• Polarizability: 53.71305 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds