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

C19H18N2O8S — CID 70537341

IUPAC(6R)-7-[[2-[2-(acetyloxymethoxycarbonyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCOC(=O)c1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12
InChIInChI=1S/C19H18N2O8S/c1-10(22)28-9-29-19(27)12-5-3-2-4-11(12)8-14(23)20-15-16(24)21-13(18(25)26)6-7-30-17(15)21/h2-6,15,17H,7-9H2,1H3,(H,20,23)(H,25,26)/t15?,17-/m1/s1
InChIKeyOIVNEQBSUIMDAD-OMOCHNIRSA-N
MW434.43 g/mol
LogP0.27
Rot. Bonds7

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

(6R)-7-[[2-[2-(acetyloxymethoxycarbonyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70537341) has the molecular formula C19H18N2O8S and a molecular weight of 434.43 g/mol. Its IUPAC name is (6R)-7-[[2-[2-(acetyloxymethoxycarbonyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[[2-[2-(acetyloxymethoxycarbonyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70537341
Molecular FormulaC19H18N2O8S
Molecular Weight434.43 g/mol
Exact Mass434.08
IUPAC Name(6R)-7-[[2-[2-(acetyloxymethoxycarbonyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCOC(=O)c1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12
InChIInChI=1S/C19H18N2O8S/c1-10(22)28-9-29-19(27)12-5-3-2-4-11(12)8-14(23)20-15-16(24)21-13(18(25)26)6-7-30-17(15)21/h2-6,15,17H,7-9H2,1H3,(H,20,23)(H,25,26)/t15?,17-/m1/s1
InChIKeyOIVNEQBSUIMDAD-OMOCHNIRSA-N
XLogP0.27
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

acetyloxymethyl (6R)-7-[[2-(2,5-dihydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70437999
(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22825567
(6S,7R)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54042838
(6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70504374
2-ethoxycarbonyloxyethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70556369
(4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11091424
(6R,7R)-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88644021
(6S)-7-[(3-hydroxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54066395
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
benzhydryl (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54160439
acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(4-oxo-1-pyridinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70625332
(6R,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 6575409

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-[2-(acetyloxymethoxycarbonyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-[[2-[2-(acetyloxymethoxycarbonyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70537341) is (6R)-7-[[2-[2-(acetyloxymethoxycarbonyl)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)-7-[[2-[2-(acetyloxymethoxycarbonyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-[[2-[2-(acetyloxymethoxycarbonyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCOC(=O)c1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12.
What is the InChIKey of (6R)-7-[[2-[2-(acetyloxymethoxycarbonyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is OIVNEQBSUIMDAD-OMOCHNIRSA-N. The full InChI is InChI=1S/C19H18N2O8S/c1-10(22)28-9-29-19(27)12-5-3-2-4-11(12)8-14(23)20-15-16(24)21-13(18(25)26)6-7-30-17(15)21/h2-6,15,17H,7-9H2,1H3,(H,20,23)(H,25,26)/t15?,17-/m1/s1.
What are the key properties of (6R)-7-[[2-[2-(acetyloxymethoxycarbonyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-[[2-[2-(acetyloxymethoxycarbonyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 434.43 g/mol, XLogP of 0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[2-[2-(acetyloxymethoxycarbonyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70537341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).