N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 217599
• Molecular Formular: C26H27NO5S
• Molecular Mass: 465.56128
• Monoisotopic Mass: 465.16099397
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)CO
• InChI: InChI=1S/C26H27NO5S/c1-16-19(8-9-25(29)27-18(14-28)10-11-33-2)26(30)32-24-13-23-21(12-20(16)24)22(15-31-23)17-6-4-3-5-7-17/h3-7,12-13,15,18,28H,8-11,14H2,1-2H3,(H,27,29)/t18-/m0/s1
• InChIKey: SWUCFBRRDHUIAB-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164273509
• PubChem CID: 16407598

CALCULATED PROPERTIES

• Acid pKa: 14.848962
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6481826
• LogD (pH = 7.4): 3.6481838
• Log P: 3.6481838
• Molar Refractivity: 129.5511 cm^3
• Polarizability: 52.496765 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds