methyl (2S)-4-(methylsulfanyl)-2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoate

• ChemBase ID: 223966
• Molecular Formular: C23H27NO6S
• Molecular Mass: 445.52858
• Monoisotopic Mass: 445.15590859
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)OC)CCSC)C)cc1c(c2C)occ1C
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C23H27NO6S/c1-12-11-29-20-14(3)21-17(10-16(12)20)13(2)15(22(26)30-21)6-7-19(25)24-18(8-9-31-5)23(27)28-4/h10-11,18H,6-9H2,1-5H3,(H,24,25)/t18-/m0/s1
• InChIKey: GSDAULLTINYRGA-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-(methylsulfanyl)-2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoate
• IUPAC Traditional name: methyl (2S)-4-(methylsulfanyl)-2-(3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)butanoate

Database IDs

• PubChem SID: 164279876
• PubChem CID: 49652625

CALCULATED PROPERTIES

• Acid pKa: 12.018547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4939694
• LogD (pH = 7.4): 3.4939606
• Log P: 3.49397
• Molar Refractivity: 119.1338 cm^3
• Polarizability: 47.06534 Å^3
• Polar Surface Area: 94.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds