(6S)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid

C17H14N2O8S — CID 88843485

IUPAC(6S)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid
SMILESO=COC(C(=O)NC1C(=O)N2C(C(=O)O)=C(C(=O)O)CS[C@@H]12)c1ccccc1
InChIInChI=1S/C17H14N2O8S/c20-7-27-12(8-4-2-1-3-5-8)13(21)18-10-14(22)19-11(17(25)26)9(16(23)24)6-28-15(10)19/h1-5,7,10,12,15H,6H2,(H,18,21)(H,23,24)(H,25,26)/t10?,12?,15-/m0/s1
InChIKeyYASAUDRBDSOMDO-QHAMSDLMSA-N
MW406.37 g/mol
LogP-0.28
Rot. Bonds7

About (6S)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid

(6S)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid (PubChem CID 88843485) has the molecular formula C17H14N2O8S and a molecular weight of 406.37 g/mol. Its IUPAC name is (6S)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(6S)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid
PubChem CID88843485
Molecular FormulaC17H14N2O8S
Molecular Weight406.37 g/mol
Exact Mass406.05
IUPAC Name(6S)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid
SMILESO=COC(C(=O)NC1C(=O)N2C(C(=O)O)=C(C(=O)O)CS[C@@H]12)c1ccccc1
InChIInChI=1S/C17H14N2O8S/c20-7-27-12(8-4-2-1-3-5-8)13(21)18-10-14(22)19-11(17(25)26)9(16(23)24)6-28-15(10)19/h1-5,7,10,12,15H,6H2,(H,18,21)(H,23,24)(H,25,26)/t10?,12?,15-/m0/s1
InChIKeyYASAUDRBDSOMDO-QHAMSDLMSA-N
XLogP-0.28
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (6S)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-3-(ethoxycarbonylamino)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54310502
(6S,7R)-7-[[(2R)-2-formyloxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51397054
(6S)-7-[(2-carboxy-2-phenylacetyl)amino]-3-cyclohexyloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22789281
(6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride
CID 23623935
(7S)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 2729206
7-[(2-formyloxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 3679
(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22813341
(6S)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22802333
(6S,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22796542
sodium (6R)-7-[(2-formyloxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88782497
(6S)-3-(acetamidocarbamoyl)-7-[(2-carboxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54143415
(6R)-8-oxo-3-(phenylmethoxycarbonylamino)-7-[(2-phenyl-2-phenylmethoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70636232

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid?
The IUPAC name of (6S)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid (CID 88843485) is (6S)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid.
What is the SMILES notation for (6S)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid?
The canonical SMILES for (6S)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid is O=COC(C(=O)NC1C(=O)N2C(C(=O)O)=C(C(=O)O)CS[C@@H]12)c1ccccc1.
What is the InChIKey of (6S)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid?
The InChIKey is YASAUDRBDSOMDO-QHAMSDLMSA-N. The full InChI is InChI=1S/C17H14N2O8S/c20-7-27-12(8-4-2-1-3-5-8)13(21)18-10-14(22)19-11(17(25)26)9(16(23)24)6-28-15(10)19/h1-5,7,10,12,15H,6H2,(H,18,21)(H,23,24)(H,25,26)/t10?,12?,15-/m0/s1.
What are the key properties of (6S)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid?
(6S)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid has a molecular weight of 406.37 g/mol, XLogP of -0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[(2-formyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 88843485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).