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

C20H21N3O8S — CID 22797192

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

(6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22797192) has the molecular formula C20H21N3O8S and a molecular weight of 463.47 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]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-amino-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22797192
• Molecular Formula: C20H21N3O8S
• Molecular Weight: 463.47 g/mol
• Exact Mass: 463.10
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]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)C(N)Cc3ccc4c(c3)OCO4)[C@H]2SC1
• InChI: InChI=1S/C20H21N3O8S/c1-9(24)29-6-11-7-32-19-15(18(26)23(19)16(11)20(27)28)22-17(25)12(21)4-10-2-3-13-14(5-10)31-8-30-13/h2-3,5,12,15,19H,4,6-8,21H2,1H3,(H,22,25)(H,27,28)/t12?,15-,19-/m1/s1
• InChIKey: RMEWQGIYCUUQKO-BPABVPKJSA-N
• XLogP: -0.41
• TPSA: 157.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.47
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]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-amino-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22797192) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]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-amino-3-(1,3-benzodioxol-5-yl)propanoyl]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-amino-3-(1,3-benzodioxol-5-yl)propanoyl]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)C(N)Cc3ccc4c(c3)OCO4)[C@H]2SC1.

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

The InChIKey is RMEWQGIYCUUQKO-BPABVPKJSA-N. The full InChI is InChI=1S/C20H21N3O8S/c1-9(24)29-6-11-7-32-19-15(18(26)23(19)16(11)20(27)28)22-17(25)12(21)4-10-2-3-13-14(5-10)31-8-30-13/h2-3,5,12,15,19H,4,6-8,21H2,1H3,(H,22,25)(H,27,28)/t12?,15-,19-/m1/s1.

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

(6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 463.47 g/mol, XLogP of -0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22797192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).