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

• ChemBase ID: 206835
• Molecular Formular: C20H21NO6S
• Molecular Mass: 403.44884
• Monoisotopic Mass: 403.1089584
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CSC)C)cc1c(c2C)occ1C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C20H21NO6S/c1-9-7-26-17-11(3)18-13(5-12(9)17)10(2)14(20(25)27-18)6-16(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: TYMNXNMDXSAZKL-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262745
• PubChem CID: 1777344

CALCULATED PROPERTIES

• Acid pKa: 3.399101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.59920466
• LogD (pH = 7.4): -0.71550345
• Log P: 2.68764
• Molar Refractivity: 105.0523 cm^3
• Polarizability: 41.307987 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