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

C20H22N2O6S — CID 4863031

IUPAC3-(acetyloxymethyl)-8-oxo-7-(3-phenylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CC(C)c3ccccc3)C2SC1
InChIInChI=1S/C20H22N2O6S/c1-11(13-6-4-3-5-7-13)8-15(24)21-16-18(25)22-17(20(26)27)14(9-28-12(2)23)10-29-19(16)22/h3-7,11,16,19H,8-10H2,1-2H3,(H,21,24)(H,26,27)
InChIKeyNFWOAGOKRSGCBI-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.48
Rot. Bonds7

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

3-(acetyloxymethyl)-8-oxo-7-(3-phenylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 4863031) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-8-oxo-7-(3-phenylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(acetyloxymethyl)-8-oxo-7-(3-phenylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID4863031
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name3-(acetyloxymethyl)-8-oxo-7-(3-phenylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CC(C)c3ccccc3)C2SC1
InChIInChI=1S/C20H22N2O6S/c1-11(13-6-4-3-5-7-13)8-15(24)21-16-18(25)22-17(20(26)27)14(9-28-12(2)23)10-29-19(16)22/h3-7,11,16,19H,8-10H2,1-2H3,(H,21,24)(H,26,27)
InChIKeyNFWOAGOKRSGCBI-UHFFFAOYSA-N
XLogP1.48
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

Cephalexin
CID 27447
Cefaclor
CID 51039
Cephaloglycin
CID 19150
Cephalexin Monohydrate
CID 62921
Cefaclor Monohydrate
CID 51038
Cephalosporin G
CID 68940
Cephalexin Hydrochloride
CID 62979
(6R,7R)-7-[[(2R)-2-azaniumyl-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 6560168
(6R-(6alpha,7beta))-7-(Aminophenylacetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CID 40958
(6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 194216
7-(2-Amino(phenyl)acetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CID 2609
7-(2-Amino(phenyl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CID 2666

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-8-oxo-7-(3-phenylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-(acetyloxymethyl)-8-oxo-7-(3-phenylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 4863031) is 3-(acetyloxymethyl)-8-oxo-7-(3-phenylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(acetyloxymethyl)-8-oxo-7-(3-phenylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(acetyloxymethyl)-8-oxo-7-(3-phenylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CC(C)c3ccccc3)C2SC1.
What is the InChIKey of 3-(acetyloxymethyl)-8-oxo-7-(3-phenylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is NFWOAGOKRSGCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-11(13-6-4-3-5-7-13)8-15(24)21-16-18(25)22-17(20(26)27)14(9-28-12(2)23)10-29-19(16)22/h3-7,11,16,19H,8-10H2,1-2H3,(H,21,24)(H,26,27).
What are the key properties of 3-(acetyloxymethyl)-8-oxo-7-(3-phenylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-(acetyloxymethyl)-8-oxo-7-(3-phenylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 418.47 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetyloxymethyl)-8-oxo-7-(3-phenylbutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 4863031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).