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

• ChemBase ID: 206594
• Molecular Formular: C22H25NO6S
• Molecular Mass: 431.502
• Monoisotopic Mass: 431.14025853
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)CSC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C22H25NO6S/c1-10-13(4)28-19-12(3)20-16(8-15(10)19)11(2)14(22(27)29-20)6-7-18(24)23-17(9-30-5)21(25)26/h8,17H,6-7,9H2,1-5H3,(H,23,24)(H,25,26)/t17-/m0/s1
• InChIKey: SJKMGPBQAZRQMI-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262504
• PubChem CID: 1776065

CALCULATED PROPERTIES

• Acid pKa: 3.4342482
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2769591
• LogD (pH = 7.4): -0.062237073
• Log P: 3.33177
• Molar Refractivity: 114.803 cm^3
• Polarizability: 44.902775 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