methyl (2S)-4-(methylsulfanyl)-2-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}butanoate

• ChemBase ID: 220536
• Molecular Formular: C18H25N3O3S2
• Molecular Mass: 395.5394
• Monoisotopic Mass: 395.13373368
• SMILES: n12c([C@@H]3CN(C(=S)N[C@H](C(=O)OC)CCSC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H25N3O3S2/c1-24-17(23)14(6-7-26-2)19-18(25)20-9-12-8-13(11-20)15-4-3-5-16(22)21(15)10-12/h3-5,12-14H,6-11H2,1-2H3,(H,19,25)/t12?,13?,14-/m0/s1
• InChIKey: UHKOZYRHRPPLCO-RUXDESIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-(methylsulfanyl)-2-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]amino}butanoate
• IUPAC Traditional name: methyl (2S)-4-(methylsulfanyl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]butanoate

Database IDs

• PubChem SID: 164276446
• PubChem CID: 17572333

CALCULATED PROPERTIES

• Acid pKa: 13.899383
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.95415837
• LogD (pH = 7.4): 0.95415825
• Log P: 0.9541588
• Molar Refractivity: 110.4948 cm^3
• Polarizability: 41.96739 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds