(6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H21N3O7S — CID 22790832

About (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22790832) has the molecular formula C19H21N3O7S and a molecular weight of 435.46 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-2-[4-(hydroxymethyl)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-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22790832
• Molecular Formula: C19H21N3O7S
• Molecular Weight: 435.46 g/mol
• Exact Mass: 435.11
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-2-[4-(hydroxymethyl)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)C(N)c3ccc(CO)cc3)[C@H]2SC1
• InChI: InChI=1S/C19H21N3O7S/c1-9(24)29-7-12-8-30-18-14(17(26)22(18)15(12)19(27)28)21-16(25)13(20)11-4-2-10(6-23)3-5-11/h2-5,13-14,18,23H,6-8,20H2,1H3,(H,21,25)(H,27,28)/t13?,14-,18-/m1/s1
• InChIKey: UVHLRDFPOVLHSM-JDPNFYKBSA-N
• XLogP: -0.52
• TPSA: 159.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-2-[4-(hydroxymethyl)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-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22790832) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-2-[4-(hydroxymethyl)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-amino-2-[4-(hydroxymethyl)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-amino-2-[4-(hydroxymethyl)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)C(N)c3ccc(CO)cc3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is UVHLRDFPOVLHSM-JDPNFYKBSA-N. The full InChI is InChI=1S/C19H21N3O7S/c1-9(24)29-7-12-8-30-18-14(17(26)22(18)15(12)19(27)28)21-16(25)13(20)11-4-2-10(6-23)3-5-11/h2-5,13-14,18,23H,6-8,20H2,1H3,(H,21,25)(H,27,28)/t13?,14-,18-/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 435.46 g/mol, XLogP of -0.52, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22790832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).