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

• ChemBase ID: 205423
• Molecular Formular: C23H27NO6S
• Molecular Mass: 445.52858
• Monoisotopic Mass: 445.15590859
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C23H27NO6S/c1-12-13-8-15-16(23(2,3)4)11-29-18(15)10-19(13)30-22(28)14(12)9-20(25)24-17(21(26)27)6-7-31-5/h8,10-11,17H,6-7,9H2,1-5H3,(H,24,25)(H,26,27)/t17-/m0/s1
• InChIKey: WMONIUHNXSPZOQ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261333
• PubChem CID: 1773254

CALCULATED PROPERTIES

• Acid pKa: 3.4691968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4004501
• LogD (pH = 7.4): 0.037362196
• Log P: 3.4217207
• Molar Refractivity: 118.3472 cm^3
• Polarizability: 46.88831 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