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

• ChemBase ID: 200702
• Molecular Formular: C26H25NO6S
• Molecular Mass: 479.5448
• Monoisotopic Mass: 479.14025853
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C26H25NO6S/c1-15-17(8-9-24(28)27-21(25(29)30)10-11-34-2)26(31)33-23-13-22-19(12-18(15)23)20(14-32-22)16-6-4-3-5-7-16/h3-7,12-14,21H,8-11H2,1-2H3,(H,27,28)(H,29,30)/t21-/m0/s1
• InChIKey: LSFYHPQWORNWCO-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256612
• PubChem CID: 1758671

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.9768606
• LogD (pH = 7.4): 0.59309715
• Log P: 3.9684584
• Molar Refractivity: 129.4185 cm^3
• Polarizability: 52.37496 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 3.5001192
• H Acceptors: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds