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

• ChemBase ID: 220207
• Molecular Formular: C21H25NO5S
• Molecular Mass: 403.4919
• Monoisotopic Mass: 403.14534391
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)CO
• InChI: InChI=1S/C21H25NO5S/c1-12-11-26-18-9-19-17(8-16(12)18)13(2)15(21(25)27-19)4-5-20(24)22-14(10-23)6-7-28-3/h8-9,11,14,23H,4-7,10H2,1-3H3,(H,22,24)/t14-/m0/s1
• InChIKey: JDKOOQMEBDQUSJ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276117
• PubChem CID: 17572035

CALCULATED PROPERTIES

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.745173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5143788
• LogD (pH = 7.4): 2.51438
• Log P: 2.51438
• Molar Refractivity: 109.4561 cm^3
• Polarizability: 43.301746 Å^3
• Polar Surface Area: 88.77 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds