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

C19H21N3O6S — CID 22794664

IUPAC(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(1-phenylethylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)NC(C)c3ccccc3)[C@H]2SC1
InChIInChI=1S/C19H21N3O6S/c1-10(12-6-4-3-5-7-12)20-19(27)21-14-16(24)22-15(18(25)26)13(8-28-11(2)23)9-29-17(14)22/h3-7,10,14,17H,8-9H2,1-2H3,(H,25,26)(H2,20,21,27)/t10?,14-,17-/m1/s1
InChIKeyJITQJHPRNYOJJF-QPUOJXLNSA-N
MW419.46 g/mol
LogP1.23
Rot. Bonds6

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

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(1-phenylethylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22794664) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(1-phenylethylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(1-phenylethylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22794664
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(1-phenylethylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)NC(C)c3ccccc3)[C@H]2SC1
InChIInChI=1S/C19H21N3O6S/c1-10(12-6-4-3-5-7-12)20-19(27)21-14-16(24)22-15(18(25)26)13(8-28-11(2)23)9-29-17(14)22/h3-7,10,14,17H,8-9H2,1-2H3,(H,25,26)(H2,20,21,27)/t10?,14-,17-/m1/s1
InChIKeyJITQJHPRNYOJJF-QPUOJXLNSA-N
XLogP1.23
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(1-phenylethylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-3-(acetyloxymethyl)-7-[(2,2-diphenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10226856
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(carbamoylamino)-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22807169
(7S)-3-(acetyloxymethyl)-7-[[2-(carbamoylamino)-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70625232
(6R,7R)-3-(acetyloxymethyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14168143
sodium;(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173320621
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(thiophen-2-ylmethylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794671
3-(acetyloxymethyl)-7-[(2-methyl-3-phenylprop-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 72816978
(6R,7R)-3-(acetyloxymethyl)-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22790302
(6R,7R)-3-(acetyloxymethyl)-7-[(2-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14829540
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 11361640
(7S)-3-(acetyloxymethyl)-7-[(2-methylsulfanylcarbothioyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88841919

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(1-phenylethylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(1-phenylethylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22794664) is (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(1-phenylethylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(1-phenylethylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(1-phenylethylcarbamoylamino)-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)NC(C)c3ccccc3)[C@H]2SC1.
What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(1-phenylethylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is JITQJHPRNYOJJF-QPUOJXLNSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-10(12-6-4-3-5-7-12)20-19(27)21-14-16(24)22-15(18(25)26)13(8-28-11(2)23)9-29-17(14)22/h3-7,10,14,17H,8-9H2,1-2H3,(H,25,26)(H2,20,21,27)/t10?,14-,17-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(1-phenylethylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(1-phenylethylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 419.46 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(1-phenylethylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22794664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).