(2R)-2-(3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 207781
• Molecular Formular: C26H25NO6S
• Molecular Mass: 479.5448
• Monoisotopic Mass: 479.14025853
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)CSC)C)c2)C)c1ccccc1
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C26H25NO6S/c1-14-17(9-10-23(28)27-20(13-34-3)25(29)30)26(31)33-21-12-22-19(11-18(14)21)24(15(2)32-22)16-7-5-4-6-8-16/h4-8,11-12,20H,9-10,13H2,1-3H3,(H,27,28)(H,29,30)/t20-/m0/s1
• InChIKey: RSZWDMIQMWCLJJ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263691
• PubChem CID: 1780844

CALCULATED PROPERTIES

• Acid pKa: 3.414037
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8779858
• LogD (pH = 7.4): 0.552822
• Log P: 3.9521525
• Molar Refractivity: 129.8568 cm^3
• Polarizability: 52.296055 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