acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

About acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14337064) has the molecular formula C20H20N2O7S and a molecular weight of 432.45 g/mol. Its IUPAC name is acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name	acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID	14337064
Molecular Formula	C20H20N2O7S
Molecular Weight	432.45 g/mol
Exact Mass	432.10
IUPAC Name	acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	C=C1C(C)=C(C(=O)OCOC(C)=O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2S1=O
InChI	InChI=1S/C20H20N2O7S/c1-11-12(2)30(27)19-16(21-15(24)9-14-7-5-4-6-8-14)18(25)22(19)17(11)20(26)29-10-28-13(3)23/h4-8,16,19H,2,9-10H2,1,3H3,(H,21,24)/t16-,19-,30?/m1/s1
InChIKey	KMJNBTLALMGAHD-ITYRXFMLSA-N
XLogP	0.50
TPSA	119.08 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.45
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	1
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 acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14337064) is acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=C1C(C)=C(C(=O)OCOC(C)=O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2S1=O.

What is the InChIKey of acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is KMJNBTLALMGAHD-ITYRXFMLSA-N. The full InChI is InChI=1S/C20H20N2O7S/c1-11-12(2)30(27)19-16(21-15(24)9-14-7-5-4-6-8-14)18(25)22(19)17(11)20(26)29-10-28-13(3)23/h4-8,16,19H,2,9-10H2,1,3H3,(H,21,24)/t16-,19-,30?/m1/s1.

What are the key properties of acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 432.45 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetyloxymethyl (6R,7R)-3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14337064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).