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

• ChemBase ID: 195497
• Molecular Formular: C26H29NO7S
• Molecular Mass: 499.57596
• Monoisotopic Mass: 499.16647327
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)cc2)c1ccc(cc1)OC
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2c1ccc(cc1)OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H29NO7S/c1-26(2,3)34-25(30)27-21(12-13-35-5)24(29)32-18-10-11-19-20(15-23(28)33-22(19)14-18)16-6-8-17(31-4)9-7-16/h6-11,14-15,21H,12-13H2,1-5H3,(H,27,30)/t21-/m0/s1
• InChIKey: YIVVTVXVNIIFMU-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251407
• PubChem CID: 1749081

CALCULATED PROPERTIES

• Acid pKa: 12.848751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.454308
• LogD (pH = 7.4): 4.4543066
• Log P: 4.454308
• Molar Refractivity: 142.5122 cm^3
• Polarizability: 51.949837 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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