(6S,7R)-3-(acetyloxymethyl)-7-[(3-hydroxy-2-nitrosopent-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H17N3O8S — CID 173418866

IUPAC(6S,7R)-3-(acetyloxymethyl)-7-[(3-hydroxy-2-nitrosopent-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCC(O)=C(N=O)C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12
InChIInChI=1S/C15H17N3O8S/c1-3-8(20)9(17-25)12(21)16-10-13(22)18-11(15(23)24)7(4-26-6(2)19)5-27-14(10)18/h10,14,20H,3-5H2,1-2H3,(H,16,21)(H,23,24)/t10-,14+/m1/s1
InChIKeyBZIZCBUGTZMYEN-YGRLFVJLSA-N
MW399.38 g/mol
LogP0.23
Rot. Bonds7

About (6S,7R)-3-(acetyloxymethyl)-7-[(3-hydroxy-2-nitrosopent-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-(acetyloxymethyl)-7-[(3-hydroxy-2-nitrosopent-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173418866) has the molecular formula C15H17N3O8S and a molecular weight of 399.38 g/mol. Its IUPAC name is (6S,7R)-3-(acetyloxymethyl)-7-[(3-hydroxy-2-nitrosopent-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-3-(acetyloxymethyl)-7-[(3-hydroxy-2-nitrosopent-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID173418866
Molecular FormulaC15H17N3O8S
Molecular Weight399.38 g/mol
Exact Mass399.07
IUPAC Name(6S,7R)-3-(acetyloxymethyl)-7-[(3-hydroxy-2-nitrosopent-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCC(O)=C(N=O)C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12
InChIInChI=1S/C15H17N3O8S/c1-3-8(20)9(17-25)12(21)16-10-13(22)18-11(15(23)24)7(4-26-6(2)19)5-27-14(10)18/h10,14,20H,3-5H2,1-2H3,(H,16,21)(H,23,24)/t10-,14+/m1/s1
InChIKeyBZIZCBUGTZMYEN-YGRLFVJLSA-N
XLogP0.23
TPSA162.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6S,7R)-3-(acetyloxymethyl)-7-[(3-hydroxy-2-nitrosopent-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
(6S,7R)-3-(acetyloxymethyl)-7-[(2-bromoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54386342
(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-hydroxyimino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56842860
(6R)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70626917
(6R,7S)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22819002
(6S)-3-(acetyloxymethyl)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 91428875
3-(acetyloxymethyl)-7-[(2-methyl-3-phenylprop-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 72816978
(6R,7R)-3-(acetyloxymethyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14168143
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-sulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154413050
(6S,7R)-3-(acetyloxymethyl)-7-(cyclohexanecarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51426355
(6S)-3-(acetyloxymethyl)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18650185
(6R,7R)-3-(acetyloxymethyl)-7-(dimethylaminomethylidenecarbamothioylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54329915

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-(acetyloxymethyl)-7-[(3-hydroxy-2-nitrosopent-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-3-(acetyloxymethyl)-7-[(3-hydroxy-2-nitrosopent-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173418866) is (6S,7R)-3-(acetyloxymethyl)-7-[(3-hydroxy-2-nitrosopent-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-3-(acetyloxymethyl)-7-[(3-hydroxy-2-nitrosopent-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-3-(acetyloxymethyl)-7-[(3-hydroxy-2-nitrosopent-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCC(O)=C(N=O)C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12.
What is the InChIKey of (6S,7R)-3-(acetyloxymethyl)-7-[(3-hydroxy-2-nitrosopent-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is BZIZCBUGTZMYEN-YGRLFVJLSA-N. The full InChI is InChI=1S/C15H17N3O8S/c1-3-8(20)9(17-25)12(21)16-10-13(22)18-11(15(23)24)7(4-26-6(2)19)5-27-14(10)18/h10,14,20H,3-5H2,1-2H3,(H,16,21)(H,23,24)/t10-,14+/m1/s1.
What are the key properties of (6S,7R)-3-(acetyloxymethyl)-7-[(3-hydroxy-2-nitrosopent-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-3-(acetyloxymethyl)-7-[(3-hydroxy-2-nitrosopent-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 399.38 g/mol, XLogP of 0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-3-(acetyloxymethyl)-7-[(3-hydroxy-2-nitrosopent-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173418866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).