(6R)-4-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6R)-4-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-4-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70614587) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is (6R)-4-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R)-4-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	70614587
Molecular Formula	C16H19N3O5S
Molecular Weight	365.41 g/mol
Exact Mass	365.10
IUPAC Name	(6R)-4-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	COC1=C(C(=O)O)N2C(=O)C[C@H]2SC1NC(=O)C(N)C1=CCC=CC1
InChI	InChI=1S/C16H19N3O5S/c1-24-13-12(16(22)23)19-9(20)7-10(19)25-15(13)18-14(21)11(17)8-5-3-2-4-6-8/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,21)(H,22,23)/t10-,11?,15?/m1/s1
InChIKey	FAWNPQQNVDEKEQ-RWWNRMGGSA-N
XLogP	0.28
TPSA	121.96 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.41
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-4-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70614587) is (6R)-4-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-4-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-4-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC1=C(C(=O)O)N2C(=O)C[C@H]2SC1NC(=O)C(N)C1=CCC=CC1.

What is the InChIKey of (6R)-4-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is FAWNPQQNVDEKEQ-RWWNRMGGSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-24-13-12(16(22)23)19-9(20)7-10(19)25-15(13)18-14(21)11(17)8-5-3-2-4-6-8/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,21)(H,22,23)/t10-,11?,15?/m1/s1.

What are the key properties of (6R)-4-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-4-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 365.41 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-4-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70614587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).