(2S)-2-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 201292
• Molecular Formular: C23H25NO6S
• Molecular Mass: 443.5127
• Monoisotopic Mass: 443.14025853
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)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)oc2c1CCCC2
• InChI: InChI=1S/C23H25NO6S/c1-12-14-9-16-13-5-3-4-6-18(13)29-20(16)11-19(14)30-23(28)15(12)10-21(25)24-17(22(26)27)7-8-31-2/h9,11,17H,3-8,10H2,1-2H3,(H,24,25)(H,26,27)/t17-/m0/s1
• InChIKey: ZIUUQUVOMKEGBZ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164257202
• PubChem CID: 1759521

CALCULATED PROPERTIES

• Acid pKa: 3.4724836
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0748969
• LogD (pH = 7.4): -0.29041037
• Log P: 3.0930123
• Molar Refractivity: 117.195 cm^3
• Polarizability: 46.090385 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