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

• ChemBase ID: 198607
• Molecular Formular: C22H25NO6S
• Molecular Mass: 431.502
• Monoisotopic Mass: 431.14025853
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CCSC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C22H25NO6S/c1-10-13(4)28-19-12(3)20-15(8-14(10)19)11(2)16(22(27)29-20)9-18(24)23-17(21(25)26)6-7-30-5/h8,17H,6-7,9H2,1-5H3,(H,23,24)(H,25,26)/t17-/m0/s1
• InChIKey: MSRLZDNZQBUPDZ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254517
• PubChem CID: 1752915

CALCULATED PROPERTIES

• Acid pKa: 3.4861686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.098097
• LogD (pH = 7.4): -0.2764025
• Log P: 3.1030686
• Molar Refractivity: 114.9134 cm^3
• Polarizability: 44.902046 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