(6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H17N3O7S — CID 100930463

IUPAC(6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCS(=O)(=O)OC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3ccccc3)[C@@H]2CN1
InChIInChI=1S/C16H17N3O7S/c1-27(24,25)26-14-13(16(22)23)19-10(8-17-14)12(15(19)21)18-11(20)7-9-5-3-2-4-6-9/h2-6,10,12,17H,7-8H2,1H3,(H,18,20)(H,22,23)/t10-,12+/m0/s1
InChIKeyZJUVDMCHJTWIHO-CMPLNLGQSA-N
MW395.39 g/mol
LogP-1.24
Rot. Bonds6

About (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 100930463) has the molecular formula C16H17N3O7S and a molecular weight of 395.39 g/mol. Its IUPAC name is (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID100930463
Molecular FormulaC16H17N3O7S
Molecular Weight395.39 g/mol
Exact Mass395.08
IUPAC Name(6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCS(=O)(=O)OC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3ccccc3)[C@@H]2CN1
InChIInChI=1S/C16H17N3O7S/c1-27(24,25)26-14-13(16(22)23)19-10(8-17-14)12(15(19)21)18-11(20)7-9-5-3-2-4-6-9/h2-6,10,12,17H,7-8H2,1H3,(H,18,20)(H,22,23)/t10-,12+/m0/s1
InChIKeyZJUVDMCHJTWIHO-CMPLNLGQSA-N
XLogP-1.24
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 100930463) is (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CS(=O)(=O)OC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3ccccc3)[C@@H]2CN1.
What is the InChIKey of (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is ZJUVDMCHJTWIHO-CMPLNLGQSA-N. The full InChI is InChI=1S/C16H17N3O7S/c1-27(24,25)26-14-13(16(22)23)19-10(8-17-14)12(15(19)21)18-11(20)7-9-5-3-2-4-6-9/h2-6,10,12,17H,7-8H2,1H3,(H,18,20)(H,22,23)/t10-,12+/m0/s1.
What are the key properties of (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 395.39 g/mol, XLogP of -1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 100930463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).