(2S)-2-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 211149
• Molecular Formular: C26H25NO6S
• Molecular Mass: 479.5448
• Monoisotopic Mass: 479.14025853
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C
• InChI: InChI=1S/C26H25NO6S/c1-14-4-6-16(7-5-14)20-13-32-22-12-23-17(10-19(20)22)15(2)18(26(31)33-23)11-24(28)27-21(25(29)30)8-9-34-3/h4-7,10,12-13,21H,8-9,11H2,1-3H3,(H,27,28)(H,29,30)/t21-/m0/s1
• InChIKey: SWMBSQOIQMEUOU-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{2-[5-methyl-3-(4-methylphenyl)-7-oxofuro[3,2-g]chromen-6-yl]acetamido}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164267059
• PubChem CID: 16403687

CALCULATED PROPERTIES

• Acid pKa: 3.4658346
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0128133
• LogD (pH = 7.4): 0.6520004
• Log P: 4.037311
• Molar Refractivity: 129.8587 cm^3
• Polarizability: 52.296074 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds