(6S)-7-[(2-carboxy-2-phenylacetyl)amino]-3-cyclohexyloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6S)-7-[(2-carboxy-2-phenylacetyl)amino]-3-cyclohexyloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[(2-carboxy-2-phenylacetyl)amino]-3-cyclohexyloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22789281) has the molecular formula C23H24N2O8S and a molecular weight of 488.52 g/mol. Its IUPAC name is (6S)-7-[(2-carboxy-2-phenylacetyl)amino]-3-cyclohexyloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6S)-7-[(2-carboxy-2-phenylacetyl)amino]-3-cyclohexyloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	22789281
Molecular Formula	C23H24N2O8S
Molecular Weight	488.52 g/mol
Exact Mass	488.13
IUPAC Name	(6S)-7-[(2-carboxy-2-phenylacetyl)amino]-3-cyclohexyloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	O=C(O)C1=C(C(=O)OC2CCCCC2)CS[C@H]2C(NC(=O)C(C(=O)O)c3ccccc3)C(=O)N12
InChI	InChI=1S/C23H24N2O8S/c26-18(15(21(28)29)12-7-3-1-4-8-12)24-16-19(27)25-17(22(30)31)14(11-34-20(16)25)23(32)33-13-9-5-2-6-10-13/h1,3-4,7-8,13,15-16,20H,2,5-6,9-11H2,(H,24,26)(H,28,29)(H,30,31)/t15?,16?,20-/m0/s1
InChIKey	DDBADXKDFBZDHG-PMTKGXAQSA-N
XLogP	1.47
TPSA	150.31 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.52
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
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 (6S)-7-[(2-carboxy-2-phenylacetyl)amino]-3-cyclohexyloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[(2-carboxy-2-phenylacetyl)amino]-3-cyclohexyloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22789281) is (6S)-7-[(2-carboxy-2-phenylacetyl)amino]-3-cyclohexyloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-7-[(2-carboxy-2-phenylacetyl)amino]-3-cyclohexyloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(C(=O)OC2CCCCC2)CS[C@H]2C(NC(=O)C(C(=O)O)c3ccccc3)C(=O)N12.

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

The InChIKey is DDBADXKDFBZDHG-PMTKGXAQSA-N. The full InChI is InChI=1S/C23H24N2O8S/c26-18(15(21(28)29)12-7-3-1-4-8-12)24-16-19(27)25-17(22(30)31)14(11-34-20(16)25)23(32)33-13-9-5-2-6-10-13/h1,3-4,7-8,13,15-16,20H,2,5-6,9-11H2,(H,24,26)(H,28,29)(H,30,31)/t15?,16?,20-/m0/s1.

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

(6S)-7-[(2-carboxy-2-phenylacetyl)amino]-3-cyclohexyloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 488.52 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[(2-carboxy-2-phenylacetyl)amino]-3-cyclohexyloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22789281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).