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

• ChemBase ID: 201971
• Molecular Formular: C22H25NO6S
• Molecular Mass: 431.502
• Monoisotopic Mass: 431.14025853
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C22H25NO6S/c1-11-13(3)28-18-10-19-16(9-15(11)18)12(2)14(22(27)29-19)5-6-20(24)23-17(21(25)26)7-8-30-4/h9-10,17H,5-8H2,1-4H3,(H,23,24)(H,25,26)/t17-/m0/s1
• InChIKey: VIGFPSLQMXRSBD-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257881
• PubChem CID: 1762669

CALCULATED PROPERTIES

• Acid pKa: 3.5041375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.046481
• LogD (pH = 7.4): -0.3399415
• Log P: 3.0342157
• Molar Refractivity: 114.4732 cm^3
• Polarizability: 44.97616 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds