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

• ChemBase ID: 196646
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: n12c([C@H]3CN(C(=O)N[C@H](C(=O)OC)CCSC)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H25N3O4S/c1-25-17(23)14(6-7-26-2)19-18(24)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,19,24)/t12-,13+,14-/m0/s1
• InChIKey: KDAXPLYNIRGJKC-MJBXVCDLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252556
• PubChem CID: 1749316

CALCULATED PROPERTIES

• Acid pKa: 14.701397
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0642889
• LogD (pH = 7.4): 0.06428916
• Log P: 0.06428918
• Molar Refractivity: 102.5039 cm^3
• Polarizability: 38.6501 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds