(6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-(2-aminoethoxy)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H23N3O7S — CID 22805726

About (6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-(2-aminoethoxy)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-(2-aminoethoxy)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22805726) has the molecular formula C20H23N3O7S and a molecular weight of 449.49 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-(2-aminoethoxy)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-(2-aminoethoxy)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22805726
• Molecular Formula: C20H23N3O7S
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.13
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-(2-aminoethoxy)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccc(OCCN)c3)[C@H]2SC1
• InChI: InChI=1S/C20H23N3O7S/c1-11(24)30-9-13-10-31-19-16(18(26)23(19)17(13)20(27)28)22-15(25)8-12-3-2-4-14(7-12)29-6-5-21/h2-4,7,16,19H,5-6,8-10,21H2,1H3,(H,22,25)(H,27,28)/t16-,19-/m1/s1
• InChIKey: AQRSYHGXLVUUMS-VQIMIIECSA-N
• XLogP: -0.13
• TPSA: 148.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-(2-aminoethoxy)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-(2-aminoethoxy)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22805726) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-(2-aminoethoxy)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-(2-aminoethoxy)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-(2-aminoethoxy)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccc(OCCN)c3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-(2-aminoethoxy)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AQRSYHGXLVUUMS-VQIMIIECSA-N. The full InChI is InChI=1S/C20H23N3O7S/c1-11(24)30-9-13-10-31-19-16(18(26)23(19)17(13)20(27)28)22-15(25)8-12-3-2-4-14(7-12)29-6-5-21/h2-4,7,16,19H,5-6,8-10,21H2,1H3,(H,22,25)(H,27,28)/t16-,19-/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-(2-aminoethoxy)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-(2-aminoethoxy)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 449.49 g/mol, XLogP of -0.13, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-(2-aminoethoxy)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22805726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).