4-(ethylsulfanyl)-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid

• ChemBase ID: 202428
• Molecular Formular: C23H27NO6S
• Molecular Mass: 445.52858
• Monoisotopic Mass: 445.15590859
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NC(C(=O)O)CCSCC
• Canonical SMILES: CCSCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C23H27NO6S/c1-5-31-9-8-18(22(26)27)24-21(25)7-6-15-13(3)17-10-16-12(2)14(4)29-19(16)11-20(17)30-23(15)28/h10-11,18H,5-9H2,1-4H3,(H,24,25)(H,26,27)
• InChIKey: FMPOSKBUOBMXAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethylsulfanyl)-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid
• IUPAC Traditional name: 4-(ethylsulfanyl)-2-(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)butanoic acid

Database IDs

• PubChem SID: 164258338
• PubChem CID: 3611273

CALCULATED PROPERTIES

• Acid pKa: 3.5696678
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3626066
• LogD (pH = 7.4): -0.066150784
• Log P: 3.2872458
• Molar Refractivity: 119.271 cm^3
• Polarizability: 46.81396 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds