(4R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H19N3O4 — CID 22820356

About (4R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(4R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22820356) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is (4R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22820356
• Molecular Formula: C17H19N3O4
• Molecular Weight: 329.36 g/mol
• Exact Mass: 329.14
• IUPAC Name: (4R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[C@H]1C=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](N)c3ccccc3)C2C1
• InChI: InChI=1S/C17H19N3O4/c1-9-7-11-14(16(22)20(11)12(8-9)17(23)24)19-15(21)13(18)10-5-3-2-4-6-10/h2-6,8-9,11,13-14H,7,18H2,1H3,(H,19,21)(H,23,24)/t9-,11?,13-,14-/m1/s1
• InChIKey: RDKCIGHBLMIQQC-HCJSQSEWSA-N
• XLogP: 0.39
• TPSA: 112.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.36
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (4R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22820356) is (4R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@H]1C=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](N)c3ccccc3)C2C1.

What is the InChIKey of (4R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RDKCIGHBLMIQQC-HCJSQSEWSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-9-7-11-14(16(22)20(11)12(8-9)17(23)24)19-15(21)13(18)10-5-3-2-4-6-10/h2-6,8-9,11,13-14H,7,18H2,1H3,(H,19,21)(H,23,24)/t9-,11?,13-,14-/m1/s1.

What are the key properties of (4R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(4R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of 0.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22820356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).