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

• ChemBase ID: 120300
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)OC)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C16H21N3O4/c1-10(15(21)23-2)17-16(22)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,17,22)/t10-,11?,12?/m0/s1
• InChIKey: VFSGAXLCYJEFEL-UNXYVOJBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214653
• PubChem CID: 5574681

CALCULATED PROPERTIES

• Acid pKa: 14.654078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.58713937
• LogD (pH = 7.4): -0.5871392
• Log P: -0.5871392
• Molar Refractivity: 85.4152 cm^3
• Polarizability: 31.923378 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds