(2S)-4-(methylsulfanyl)-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)butanoic acid

• ChemBase ID: 216359
• Molecular Formular: C21H23NO6S
• Molecular Mass: 417.47542
• Monoisotopic Mass: 417.12460846
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)N[C@H](C(=O)O)CCSC)C)c(co3)C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C21H23NO6S/c1-10-7-15-18(19-17(10)11(2)9-27-19)12(3)13(21(26)28-15)8-16(23)22-14(20(24)25)5-6-29-4/h7,9,14H,5-6,8H2,1-4H3,(H,22,23)(H,24,25)/t14-/m0/s1
• InChIKey: XMKPUMJOGOYBAJ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)butanoic acid
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)butanoic acid

Database IDs

• PubChem SID: 164272269
• PubChem CID: 8016045

CALCULATED PROPERTIES

• Acid pKa: 4.104084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4936606
• LogD (pH = 7.4): -0.19286022
• Log P: 2.9035072
• Molar Refractivity: 109.7637 cm^3
• Polarizability: 43.143158 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds