(2S)-3-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}butanoic acid

• ChemBase ID: 119422
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)O)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C17H23N3O4/c1-10(2)15(16(22)23)18-17(24)19-7-11-6-12(9-19)13-4-3-5-14(21)20(13)8-11/h3-5,10-12,15H,6-9H2,1-2H3,(H,18,24)(H,22,23)/t11?,12?,15-/m0/s1
• InChIKey: KNTVOOKRMLJSKO-QOZQQMKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]butanoic acid
• Synonyms: (S)-3-methyl-2-((1R,5R)-8-oxo-2,3,4,5,6,8-hexahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocine-3-carboxamido)butanoic acid

Database IDs

• PubChem SID: 162107583
• PubChem CID: 907362

CALCULATED PROPERTIES

• Acid pKa: 4.023159
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3328164
• LogD (pH = 7.4): -2.991185
• Log P: 0.15446196
• Molar Refractivity: 89.6417 cm^3
• Polarizability: 33.51001 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true