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

• ChemBase ID: 204295
• Molecular Formular: C20H21NO6S
• Molecular Mass: 403.44884
• Monoisotopic Mass: 403.1089584
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C20H21NO6S/c1-9-11(3)26-16-7-17-13(5-12(9)16)10(2)14(20(25)27-17)6-18(22)21-15(8-28-4)19(23)24/h5,7,15H,6,8H2,1-4H3,(H,21,22)(H,23,24)/t15-/m0/s1
• InChIKey: PPQASTLXSDLRGA-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260205
• PubChem CID: 1768341

CALCULATED PROPERTIES

• Acid pKa: 3.3885965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27530262
• LogD (pH = 7.4): -1.0319909
• Log P: 2.37378
• Molar Refractivity: 105.1608 cm^3
• Polarizability: 41.305405 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds