(6R)-7-[[2-(2-formylphenyl)-2-hydroxyacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H16N2O6S — CID 154411635

IUPAC(6R)-7-[[2-(2-formylphenyl)-2-hydroxyacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1C=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3C=O)[C@H]2S1
InChIInChI=1S/C17H16N2O6S/c1-8-6-11(17(24)25)19-15(23)12(16(19)26-8)18-14(22)13(21)10-5-3-2-4-9(10)7-20/h2-8,12-13,16,21H,1H3,(H,18,22)(H,24,25)/t8?,12?,13?,16-/m1/s1
InChIKeyZSANVPFFAQOVLE-JNHBSJFBSA-N
MW376.39 g/mol
LogP0.29
Rot. Bonds5

About (6R)-7-[[2-(2-formylphenyl)-2-hydroxyacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(2-formylphenyl)-2-hydroxyacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154411635) has the molecular formula C17H16N2O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is (6R)-7-[[2-(2-formylphenyl)-2-hydroxyacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[[2-(2-formylphenyl)-2-hydroxyacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID154411635
Molecular FormulaC17H16N2O6S
Molecular Weight376.39 g/mol
Exact Mass376.07
IUPAC Name(6R)-7-[[2-(2-formylphenyl)-2-hydroxyacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1C=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3C=O)[C@H]2S1
InChIInChI=1S/C17H16N2O6S/c1-8-6-11(17(24)25)19-15(23)12(16(19)26-8)18-14(22)13(21)10-5-3-2-4-9(10)7-20/h2-8,12-13,16,21H,1H3,(H,18,22)(H,24,25)/t8?,12?,13?,16-/m1/s1
InChIKeyZSANVPFFAQOVLE-JNHBSJFBSA-N
XLogP0.29
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-formylphenyl)-2-hydroxyacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-[[2-(2-formylphenyl)-2-hydroxyacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154411635) is (6R)-7-[[2-(2-formylphenyl)-2-hydroxyacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-[[2-(2-formylphenyl)-2-hydroxyacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-[[2-(2-formylphenyl)-2-hydroxyacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1C=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3C=O)[C@H]2S1.
What is the InChIKey of (6R)-7-[[2-(2-formylphenyl)-2-hydroxyacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is ZSANVPFFAQOVLE-JNHBSJFBSA-N. The full InChI is InChI=1S/C17H16N2O6S/c1-8-6-11(17(24)25)19-15(23)12(16(19)26-8)18-14(22)13(21)10-5-3-2-4-9(10)7-20/h2-8,12-13,16,21H,1H3,(H,18,22)(H,24,25)/t8?,12?,13?,16-/m1/s1.
What are the key properties of (6R)-7-[[2-(2-formylphenyl)-2-hydroxyacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-[[2-(2-formylphenyl)-2-hydroxyacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 376.39 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[2-(2-formylphenyl)-2-hydroxyacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154411635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).