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

• ChemBase ID: 200739
• 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)O)CCSC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C23H27NO6S/c1-11-14(4)29-20-13(3)21-17(10-16(11)20)12(2)15(23(28)30-21)6-7-19(25)24-18(22(26)27)8-9-31-5/h10,18H,6-9H2,1-5H3,(H,24,25)(H,26,27)/t18-/m0/s1
• InChIKey: HZJOTKSBRQXDPX-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256649
• PubChem CID: 1805413

CALCULATED PROPERTIES

• Acid pKa: 3.519935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5750989
• LogD (pH = 7.4): 0.17828993
• Log P: 3.5476372
• Molar Refractivity: 119.5144 cm^3
• Polarizability: 46.738735 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