methyl 3-methyl-2-{[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}butanoate

• ChemBase ID: 203455
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: n12c(C3CN(C(=S)NC(C(=O)OC)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COC(=O)C(C(C)C)NC(=S)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H25N3O3S/c1-11(2)16(17(23)24-3)19-18(25)20-8-12-7-13(10-20)14-5-4-6-15(22)21(14)9-12/h4-6,11-13,16H,7-10H2,1-3H3,(H,19,25)
• InChIKey: FPCMGCJRDLHNDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methyl-2-{[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]amino}butanoate
• IUPAC Traditional name: methyl 3-methyl-2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]butanoate

Database IDs

• PubChem SID: 164259365
• PubChem CID: 16400750

CALCULATED PROPERTIES

• Acid pKa: 13.89469
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1902252
• LogD (pH = 7.4): 1.1902251
• Log P: 1.1902256
• Molar Refractivity: 102.4017 cm^3
• Polarizability: 38.903744 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds