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

• ChemBase ID: 196374
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: n12c([C@@H]3CN(C(=O)NCCC(=O)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: OC(=O)CCNC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C15H19N3O4/c19-13-3-1-2-12-11-6-10(8-18(12)13)7-17(9-11)15(22)16-5-4-14(20)21/h1-3,10-11H,4-9H2,(H,16,22)(H,20,21)
• InChIKey: VFLRSXUMXYRUDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}propanoic acid
• IUPAC Traditional name: 3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]propanoic acid

Database IDs

• PubChem SID: 164252284
• PubChem CID: 907323

CALCULATED PROPERTIES

• Acid pKa: 4.3503404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2423713
• LogD (pH = 7.4): -3.9905672
• Log P: -1.0647848
• Molar Refractivity: 80.8516 cm^3
• Polarizability: 29.854122 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds