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

• ChemBase ID: 60043
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)O)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: C[C@@H](C(=O)O)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C15H19N3O4/c1-9(14(20)21)16-15(22)17-6-10-5-11(8-17)12-3-2-4-13(19)18(12)7-10/h2-4,9-11H,5-8H2,1H3,(H,16,22)(H,20,21)/t9-,10?,11?/m0/s1
• InChIKey: JAARVQDZUJVXQE-WHXUTIOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}propanoic acid; (2S)-2-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-diene-11-carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]propanoic acid; (2S)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-diene-11-carbonylamino]propanoic acid
• Synonyms: N-{[(1S,5R)-8-Oxo-1,5,6,8-tetrahydro-2H-1,5-methano-pyrido[1,2-a][1,5]diazocin-3(4H)-yl]carbonyl}-L-alanine

Database IDs

• MDL Number: MFCD15730894
• PubChem SID: 162025784
• PubChem CID: 16394651

CALCULATED PROPERTIES

• Acid pKa: 3.921643
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.317881
• LogD (pH = 7.4): -3.935312
• Log P: -0.73303324
• Molar Refractivity: 80.6461 cm^3
• Polarizability: 29.854122 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds