(6R,7R)-7-[(2-carboxy-2-phenylacetyl)amino]-3-(ethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H19N3O7S — CID 151560668

IUPAC(6R,7R)-7-[(2-carboxy-2-phenylacetyl)amino]-3-(ethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCON=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(C(=O)O)c3ccccc3)[C@H]2SC1
InChIInChI=1S/C19H19N3O7S/c1-2-29-20-8-11-9-30-17-13(16(24)22(17)14(11)19(27)28)21-15(23)12(18(25)26)10-6-4-3-5-7-10/h3-8,12-13,17H,2,9H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t12?,13-,17-/m1/s1
InChIKeyQCJSAEVBAZSPPV-QQGYXAEISA-N
MW433.44 g/mol
LogP0.62
Rot. Bonds8

About (6R,7R)-7-[(2-carboxy-2-phenylacetyl)amino]-3-(ethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[(2-carboxy-2-phenylacetyl)amino]-3-(ethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 151560668) has the molecular formula C19H19N3O7S and a molecular weight of 433.44 g/mol. Its IUPAC name is (6R,7R)-7-[(2-carboxy-2-phenylacetyl)amino]-3-(ethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-[(2-carboxy-2-phenylacetyl)amino]-3-(ethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID151560668
Molecular FormulaC19H19N3O7S
Molecular Weight433.44 g/mol
Exact Mass433.09
IUPAC Name(6R,7R)-7-[(2-carboxy-2-phenylacetyl)amino]-3-(ethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCON=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(C(=O)O)c3ccccc3)[C@H]2SC1
InChIInChI=1S/C19H19N3O7S/c1-2-29-20-8-11-9-30-17-13(16(24)22(17)14(11)19(27)28)21-15(23)12(18(25)26)10-6-4-3-5-7-10/h3-8,12-13,17H,2,9H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t12?,13-,17-/m1/s1
InChIKeyQCJSAEVBAZSPPV-QQGYXAEISA-N
XLogP0.62
TPSA145.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

(6R,7R)-7-[[2-(2-carboxyphenyl)acetyl]amino]-3-[(E)-ethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88820322
(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
(6S,7R)-8-oxo-3-(prop-2-enoxyiminomethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88820703
(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
(6S,7R)-7-[(1-methyl-6-oxopyridine-3-carbonyl)amino]-8-oxo-3-(phenoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88820416
(6S)-7-[[2-amino-2-(3-hydroxyphenyl)acetyl]amino]-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54036691
(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
(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
(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
(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
(6R)-3-acetamido-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70636038

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(2-carboxy-2-phenylacetyl)amino]-3-(ethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-[(2-carboxy-2-phenylacetyl)amino]-3-(ethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 151560668) is (6R,7R)-7-[(2-carboxy-2-phenylacetyl)amino]-3-(ethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-[(2-carboxy-2-phenylacetyl)amino]-3-(ethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-[(2-carboxy-2-phenylacetyl)amino]-3-(ethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCON=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(C(=O)O)c3ccccc3)[C@H]2SC1.
What is the InChIKey of (6R,7R)-7-[(2-carboxy-2-phenylacetyl)amino]-3-(ethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is QCJSAEVBAZSPPV-QQGYXAEISA-N. The full InChI is InChI=1S/C19H19N3O7S/c1-2-29-20-8-11-9-30-17-13(16(24)22(17)14(11)19(27)28)21-15(23)12(18(25)26)10-6-4-3-5-7-10/h3-8,12-13,17H,2,9H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t12?,13-,17-/m1/s1.
What are the key properties of (6R,7R)-7-[(2-carboxy-2-phenylacetyl)amino]-3-(ethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-[(2-carboxy-2-phenylacetyl)amino]-3-(ethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 433.44 g/mol, XLogP of 0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[(2-carboxy-2-phenylacetyl)amino]-3-(ethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 151560668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).