(6R)-7-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C17H20N2O5S — CID 70635867

IUPAC(6R)-7-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCOC1(NC(=O)Cc2ccccc2)C(=O)N2CC(C)(C(=O)O)CS[C@@H]21
InChIInChI=1S/C17H20N2O5S/c1-16(15(22)23)9-19-13(21)17(24-2,14(19)25-10-16)18-12(20)8-11-6-4-3-5-7-11/h3-7,14H,8-10H2,1-2H3,(H,18,20)(H,22,23)/t14-,16?,17?/m1/s1
InChIKeySDCKLRZZYAUSFT-ODIFPOPNSA-N
MW364.42 g/mol
LogP0.69
Rot. Bonds5

About (6R)-7-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70635867) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is (6R)-7-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID70635867
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name(6R)-7-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCOC1(NC(=O)Cc2ccccc2)C(=O)N2CC(C)(C(=O)O)CS[C@@H]21
InChIInChI=1S/C17H20N2O5S/c1-16(15(22)23)9-19-13(21)17(24-2,14(19)25-10-16)18-12(20)8-11-6-4-3-5-7-11/h3-7,14H,8-10H2,1-2H3,(H,18,20)(H,22,23)/t14-,16?,17?/m1/s1
InChIKeySDCKLRZZYAUSFT-ODIFPOPNSA-N
XLogP0.69
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70635867) is (6R)-7-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is COC1(NC(=O)Cc2ccccc2)C(=O)N2CC(C)(C(=O)O)CS[C@@H]21.
What is the InChIKey of (6R)-7-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is SDCKLRZZYAUSFT-ODIFPOPNSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-16(15(22)23)9-19-13(21)17(24-2,14(19)25-10-16)18-12(20)8-11-6-4-3-5-7-11/h3-7,14H,8-10H2,1-2H3,(H,18,20)(H,22,23)/t14-,16?,17?/m1/s1.
What are the key properties of (6R)-7-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 364.42 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70635867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).