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

C20H21N3O4 — CID 98894268

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

(2S)-2-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]-2-phenylacetic acid (PubChem CID 98894268) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (2S)-2-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]-2-phenylacetic acid
• PubChem CID: 98894268
• Molecular Formula: C20H21N3O4
• Molecular Weight: 367.41 g/mol
• Exact Mass: 367.15
• IUPAC Name: (2S)-2-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]-2-phenylacetic acid
• SMILES: O=C(O)[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccccc1
• InChI: InChI=1S/C20H21N3O4/c24-17-8-4-7-16-15-9-13(11-23(16)17)10-22(12-15)20(27)21-18(19(25)26)14-5-2-1-3-6-14/h1-8,13,15,18H,9-12H2,(H,21,27)(H,25,26)/t13-,15+,18-/m0/s1
• InChIKey: NYSPQRRENZKGJJ-JOQOYGCGSA-N
• XLogP: 1.80
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.41
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]-2-phenylacetic acid (CID 98894268) is (2S)-2-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]-2-phenylacetic acid.

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

The canonical SMILES for (2S)-2-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]-2-phenylacetic acid is O=C(O)[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccccc1.

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

The InChIKey is NYSPQRRENZKGJJ-JOQOYGCGSA-N. The full InChI is InChI=1S/C20H21N3O4/c24-17-8-4-7-16-15-9-13(11-23(16)17)10-22(12-15)20(27)21-18(19(25)26)14-5-2-1-3-6-14/h1-8,13,15,18H,9-12H2,(H,21,27)(H,25,26)/t13-,15+,18-/m0/s1.

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

(2S)-2-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]-2-phenylacetic acid has a molecular weight of 367.41 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 98894268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).