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

• ChemBase ID: 200016
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: n12c(C3CN(C(=S)NC(C(=O)OC)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COC(=O)C(NC(=S)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C16H21N3O3S/c1-10(15(21)22-2)17-16(23)18-7-11-6-12(9-18)13-4-3-5-14(20)19(13)8-11/h3-5,10-12H,6-9H2,1-2H3,(H,17,23)
• InChIKey: ZWQKNNFOAUQNLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255926
• PubChem CID: 16399535

CALCULATED PROPERTIES

• Acid pKa: 13.905697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.30273
• LogD (pH = 7.4): 0.3027299
• Log P: 0.30273038
• Molar Refractivity: 93.4061 cm^3
• Polarizability: 35.228283 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds