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

• ChemBase ID: 205409
• Molecular Formular: C24H29NO6S
• Molecular Mass: 459.55516
• Monoisotopic Mass: 459.17155865
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(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)occ1C(C)(C)C
• InChI: InChI=1S/C24H29NO6S/c1-13-14(6-7-21(26)25-18(22(27)28)8-9-32-5)23(29)31-20-11-19-16(10-15(13)20)17(12-30-19)24(2,3)4/h10-12,18H,6-9H2,1-5H3,(H,25,26)(H,27,28)/t18-/m0/s1
• InChIKey: QEMJANDSPYHJBX-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261319
• PubChem CID: 1773006

CALCULATED PROPERTIES

• Acid pKa: 3.5030005
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8774618
• LogD (pH = 7.4): 0.49179077
• Log P: 3.8662894
• Molar Refractivity: 122.9482 cm^3
• Polarizability: 48.726067 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds