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

• ChemBase ID: 204500
• Molecular Formular: C24H29NO6S
• Molecular Mass: 459.55516
• Monoisotopic Mass: 459.17155865
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CCSC)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C24H29NO6S/c1-12-14-9-16-17(24(3,4)5)11-30-20(16)13(2)21(14)31-23(29)15(12)10-19(26)25-18(22(27)28)7-8-32-6/h9,11,18H,7-8,10H2,1-6H3,(H,25,26)(H,27,28)/t18-/m0/s1
• InChIKey: RLYUXZZQOXKUOM-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260410
• PubChem CID: 1768895

CALCULATED PROPERTIES

• Acid pKa: 3.4822857
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9264412
• LogD (pH = 7.4): 0.5545411
• Log P: 3.935142
• Molar Refractivity: 123.3884 cm^3
• Polarizability: 48.651573 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