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

C14H17N3O4 — CID 907172

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

2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]acetic acid (PubChem CID 907172) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]acetic acid
• PubChem CID: 907172
• Molecular Formula: C14H17N3O4
• Molecular Weight: 291.31 g/mol
• Exact Mass: 291.12
• IUPAC Name: 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
• 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)/t9-,10+/m1/s1
• InChIKey: NFIMAMRWMUEMAT-ZJUUUORDSA-N
• XLogP: 0.06
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	291.31
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]acetic acid (CID 907172) is 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]acetic acid is O=C(O)CNC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]acetic acid?

The InChIKey is NFIMAMRWMUEMAT-ZJUUUORDSA-N. The full InChI is 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)/t9-,10+/m1/s1.

What are the key properties of 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]acetic acid?

2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]acetic acid has a molecular weight of 291.31 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]acetic acid is sourced from PubChem (CID 907172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).