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

• ChemBase ID: 119421
• Molecular Formular: C14H17N3O4
• Molecular Mass: 291.30248
• Monoisotopic Mass: 291.12190604
• SMILES: n12c([C@@H]3CN(C(=O)NCC(=O)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: OC(=O)CNC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C14H17N3O4/c18-12-3-1-2-11-10-4-9(7-17(11)12)6-16(8-10)14(21)15-5-13(19)20/h1-3,9-10H,4-8H2,(H,15,21)(H,19,20)
• InChIKey: NFIMAMRWMUEMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107582
• PubChem CID: 907172

CALCULATED PROPERTIES

• Acid pKa: 3.9039795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.903662
• LogD (pH = 7.4): -4.5133305
• Log P: -1.3017975
• Molar Refractivity: 76.1522 cm^3
• Polarizability: 28.029156 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds