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

• ChemBase ID: 216708
• Molecular Formular: C20H21NO6S
• Molecular Mass: 403.44884
• Monoisotopic Mass: 403.1089584
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)N[C@H](C(=O)O)CSC)C)c(co3)C)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C20H21NO6S/c1-9-5-14-17(18-16(9)10(2)7-26-18)11(3)12(20(25)27-14)6-15(22)21-13(8-28-4)19(23)24/h5,7,13H,6,8H2,1-4H3,(H,21,22)(H,23,24)/t13-/m0/s1
• InChIKey: BGQCQCMMQJZJMY-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272618
• PubChem CID: 8016287

CALCULATED PROPERTIES

• Acid pKa: 4.0220504
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1993165
• LogD (pH = 7.4): -0.45864582
• Log P: 2.68764
• Molar Refractivity: 105.0523 cm^3
• Polarizability: 41.308548 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