4-(methylsulfanyl)-2-{[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}butanoic acid

• ChemBase ID: 202103
• Molecular Formular: C17H23N3O3S2
• Molecular Mass: 381.51282
• Monoisotopic Mass: 381.11808361
• SMILES: n12c(C3CN(C(=S)NC(C(=O)O)CCSC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CSCCC(C(=O)O)NC(=S)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C17H23N3O3S2/c1-25-6-5-13(16(22)23)18-17(24)19-8-11-7-12(10-19)14-3-2-4-15(21)20(14)9-11/h2-4,11-13H,5-10H2,1H3,(H,18,24)(H,22,23)
• InChIKey: BAWLQDPSTMSAIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-2-{[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]amino}butanoic acid
• IUPAC Traditional name: 4-(methylsulfanyl)-2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]butanoic acid

Database IDs

• PubChem SID: 164258013
• PubChem CID: 16399994

CALCULATED PROPERTIES

• Acid pKa: 4.1895037
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5203605
• LogD (pH = 7.4): -2.2323072
• Log P: 0.80826473
• Molar Refractivity: 105.7257 cm^3
• Polarizability: 39.880444 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds