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

• ChemBase ID: 205687
• Molecular Formular: C27H27NO6S
• Molecular Mass: 493.57138
• Monoisotopic Mass: 493.15590859
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CCSC)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C27H27NO6S/c1-14-18-12-20-23(17-8-6-5-7-9-17)16(3)33-25(20)15(2)24(18)34-27(32)19(14)13-22(29)28-21(26(30)31)10-11-35-4/h5-9,12,21H,10-11,13H2,1-4H3,(H,28,29)(H,30,31)/t21-/m0/s1
• InChIKey: JUYWZKJTQZTNOT-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261597
• PubChem CID: 1774566

CALCULATED PROPERTIES

• Acid pKa: 3.4818077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2277124
• LogD (pH = 7.4): 0.8561328
• Log P: 4.2368727
• Molar Refractivity: 135.0084 cm^3
• Polarizability: 54.060413 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