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

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

(6R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70540972) has the molecular formula C18H19N3O7S and a molecular weight of 421.43 g/mol. Its IUPAC name is (6R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	70540972
Molecular Formula	C18H19N3O7S
Molecular Weight	421.43 g/mol
Exact Mass	421.09
IUPAC Name	(6R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	COC1(NC(=O)Cc2ccccc2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21
InChI	InChI=1S/C18H19N3O7S/c1-27-18(20-12(22)7-10-5-3-2-4-6-10)15(25)21-13(14(23)24)11(8-28-17(19)26)9-29-16(18)21/h2-6,16H,7-9H2,1H3,(H2,19,26)(H,20,22)(H,23,24)/t16-,18?/m1/s1
InChIKey	SXXHNHJPQADILT-PYUWXLGESA-N
XLogP	0.04
TPSA	148.26 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.43
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (6R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70540972) is (6R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC1(NC(=O)Cc2ccccc2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21.

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

The InChIKey is SXXHNHJPQADILT-PYUWXLGESA-N. The full InChI is InChI=1S/C18H19N3O7S/c1-27-18(20-12(22)7-10-5-3-2-4-6-10)15(25)21-13(14(23)24)11(8-28-17(19)26)9-29-16(18)21/h2-6,16H,7-9H2,1H3,(H2,19,26)(H,20,22)(H,23,24)/t16-,18?/m1/s1.

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

(6R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 421.43 g/mol, XLogP of 0.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70540972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).