(6S)-3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylic acid

C15H14N2O6S — CID 56636398

IUPAC(6S)-3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylic acid
SMILESO=C1CS[C@@H]2N(C1)C(=O)C2(NC(=O)COc1ccccc1)C(=O)O
InChIInChI=1S/C15H14N2O6S/c18-9-6-17-12(20)15(14(21)22,13(17)24-8-9)16-11(19)7-23-10-4-2-1-3-5-10/h1-5,13H,6-8H2,(H,16,19)(H,21,22)/t13-,15?/m0/s1
InChIKeyDJXFCQMVGGARGY-CFMCSPIPSA-N
MW350.35 g/mol
LogP-0.51
Rot. Bonds5

About (6S)-3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylic acid

(6S)-3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylic acid (PubChem CID 56636398) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is (6S)-3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylic acid.

Molecular Properties

Compound Name(6S)-3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylic acid
PubChem CID56636398
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC Name(6S)-3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylic acid
SMILESO=C1CS[C@@H]2N(C1)C(=O)C2(NC(=O)COc1ccccc1)C(=O)O
InChIInChI=1S/C15H14N2O6S/c18-9-6-17-12(20)15(14(21)22,13(17)24-8-9)16-11(19)7-23-10-4-2-1-3-5-10/h1-5,13H,6-8H2,(H,16,19)(H,21,22)/t13-,15?/m0/s1
InChIKeyDJXFCQMVGGARGY-CFMCSPIPSA-N
XLogP-0.51
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6S)-3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylic acid with MolForge

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Related Compounds

(6S,7R)-7-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57207569
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-7-(2,2,2-trichloroethoxycarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22793864
N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide
CID 54368837
benzyl (5S,6R)-6-formamido-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 18635497
[2-(1-adamantylamino)-2-oxoethyl] 2-phenoxyacetate
CID 5158793
(6S,7S)-3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22825961
2-[1-[(2-phenoxyacetyl)amino]cyclopentyl]acetic acid
CID 64673162
N-(4-oxocyclohexyl)-2-phenoxyacetamide
CID 43652791
sodium;hydride;(2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 173446116
N-[1-(aminomethyl)cyclohexyl]-2-phenoxyacetamide
CID 63755837
N-[1-(4-methoxyphenyl)cyclopropyl]-2-phenoxyacetamide
CID 113091147
N-[3-[(2S)-3-(3,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenoxyacetamide
CID 93127994

Frequently Asked Questions

What is the IUPAC name of (6S)-3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylic acid?
The IUPAC name of (6S)-3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylic acid (CID 56636398) is (6S)-3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylic acid.
What is the SMILES notation for (6S)-3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylic acid?
The canonical SMILES for (6S)-3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylic acid is O=C1CS[C@@H]2N(C1)C(=O)C2(NC(=O)COc1ccccc1)C(=O)O.
What is the InChIKey of (6S)-3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylic acid?
The InChIKey is DJXFCQMVGGARGY-CFMCSPIPSA-N. The full InChI is InChI=1S/C15H14N2O6S/c18-9-6-17-12(20)15(14(21)22,13(17)24-8-9)16-11(19)7-23-10-4-2-1-3-5-10/h1-5,13H,6-8H2,(H,16,19)(H,21,22)/t13-,15?/m0/s1.
What are the key properties of (6S)-3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylic acid?
(6S)-3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylic acid has a molecular weight of 350.35 g/mol, XLogP of -0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylic acid is sourced from PubChem (CID 56636398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).