(6R,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6R,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70542433) has the molecular formula C20H20N2O7S and a molecular weight of 432.45 g/mol. Its IUPAC name is (6R,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	70542433
Molecular Formula	C20H20N2O7S
Molecular Weight	432.45 g/mol
Exact Mass	432.10
IUPAC Name	(6R,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CC(=O)CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1
InChI	InChI=1S/C20H20N2O7S/c1-11(23)7-15(25)29-9-13-10-30-19-16(18(26)22(19)17(13)20(27)28)21-14(24)8-12-5-3-2-4-6-12/h2-6,16,19H,7-10H2,1H3,(H,21,24)(H,27,28)/t16-,19-/m1/s1
InChIKey	LYALGLDAPBEJNC-VQIMIIECSA-N
XLogP	0.49
TPSA	130.08 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.45
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70542433) is (6R,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LYALGLDAPBEJNC-VQIMIIECSA-N. The full InChI is InChI=1S/C20H20N2O7S/c1-11(23)7-15(25)29-9-13-10-30-19-16(18(26)22(19)17(13)20(27)28)21-14(24)8-12-5-3-2-4-6-12/h2-6,16,19H,7-10H2,1H3,(H,21,24)(H,27,28)/t16-,19-/m1/s1.

What are the key properties of (6R,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 432.45 g/mol, XLogP of 0.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70542433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).