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

• ChemBase ID: 201165
• Molecular Formular: C21H23NO6S
• Molecular Mass: 417.47542
• Monoisotopic Mass: 417.12460846
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CCSC)C)cc1c(c2C)occ1C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C21H23NO6S/c1-10-9-27-18-12(3)19-14(7-13(10)18)11(2)15(21(26)28-19)8-17(23)22-16(20(24)25)5-6-29-4/h7,9,16H,5-6,8H2,1-4H3,(H,22,23)(H,24,25)/t16-/m0/s1
• InChIKey: YXQDULPBLCWXOM-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257075
• PubChem CID: 1759192

CALCULATED PROPERTIES

• Acid pKa: 3.4832263
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8957099
• LogD (pH = 7.4): -0.4768207
• Log P: 2.9035072
• Molar Refractivity: 109.7637 cm^3
• Polarizability: 43.142593 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