methyl (6S)-7-[[2-amino-2-(2,5-dihydroxyphenyl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C17H19N3O7S — CID 22819417

IUPACmethyl (6S)-7-[[2-amino-2-(2,5-dihydroxyphenyl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(OC)CS[C@H]2C(NC(=O)C(N)c3cc(O)ccc3O)C(=O)N12
InChIInChI=1S/C17H19N3O7S/c1-26-10-6-28-16-12(15(24)20(16)13(10)17(25)27-2)19-14(23)11(18)8-5-7(21)3-4-9(8)22/h3-5,11-12,16,21-22H,6,18H2,1-2H3,(H,19,23)/t11?,12?,16-/m0/s1
InChIKeyLIMPXSDHHVYZST-PPUFBPAQSA-N
MW409.42 g/mol
LogP-0.47
Rot. Bonds5

About methyl (6S)-7-[[2-amino-2-(2,5-dihydroxyphenyl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl (6S)-7-[[2-amino-2-(2,5-dihydroxyphenyl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22819417) has the molecular formula C17H19N3O7S and a molecular weight of 409.42 g/mol. Its IUPAC name is methyl (6S)-7-[[2-amino-2-(2,5-dihydroxyphenyl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-7-[[2-amino-2-(2,5-dihydroxyphenyl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID22819417
Molecular FormulaC17H19N3O7S
Molecular Weight409.42 g/mol
Exact Mass409.09
IUPAC Namemethyl (6S)-7-[[2-amino-2-(2,5-dihydroxyphenyl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(OC)CS[C@H]2C(NC(=O)C(N)c3cc(O)ccc3O)C(=O)N12
InChIInChI=1S/C17H19N3O7S/c1-26-10-6-28-16-12(15(24)20(16)13(10)17(25)27-2)19-14(23)11(18)8-5-7(21)3-4-9(8)22/h3-5,11-12,16,21-22H,6,18H2,1-2H3,(H,19,23)/t11?,12?,16-/m0/s1
InChIKeyLIMPXSDHHVYZST-PPUFBPAQSA-N
XLogP-0.47
TPSA151.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze methyl (6S)-7-[[2-amino-2-(2,5-dihydroxyphenyl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(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,7R)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70524849
methyl (6R,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12784164
methyl (6S)-7-[[2-amino-2-(3,5-dimethylphenyl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22819422
(6S,7R)-7-[[2-amino-2-(cyclohexen-1-yl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54146116
(6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
CID 5282501
benzhydryl (6R,7R)-7-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70454419
sodium (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91618183
benzhydryl (6S,7R)-7-[[2-(2,2-dimethylpropanoylamino)-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57192955
(6S)-7-[[(2R)-2-amino-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54123928
[(6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
CID 70611163

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-7-[[2-amino-2-(2,5-dihydroxyphenyl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (6S)-7-[[2-amino-2-(2,5-dihydroxyphenyl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22819417) is methyl (6S)-7-[[2-amino-2-(2,5-dihydroxyphenyl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (6S)-7-[[2-amino-2-(2,5-dihydroxyphenyl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (6S)-7-[[2-amino-2-(2,5-dihydroxyphenyl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C1=C(OC)CS[C@H]2C(NC(=O)C(N)c3cc(O)ccc3O)C(=O)N12.
What is the InChIKey of methyl (6S)-7-[[2-amino-2-(2,5-dihydroxyphenyl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is LIMPXSDHHVYZST-PPUFBPAQSA-N. The full InChI is InChI=1S/C17H19N3O7S/c1-26-10-6-28-16-12(15(24)20(16)13(10)17(25)27-2)19-14(23)11(18)8-5-7(21)3-4-9(8)22/h3-5,11-12,16,21-22H,6,18H2,1-2H3,(H,19,23)/t11?,12?,16-/m0/s1.
What are the key properties of methyl (6S)-7-[[2-amino-2-(2,5-dihydroxyphenyl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
methyl (6S)-7-[[2-amino-2-(2,5-dihydroxyphenyl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 409.42 g/mol, XLogP of -0.47, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-7-[[2-amino-2-(2,5-dihydroxyphenyl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22819417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).