(6R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H19N3O4S — CID 12834086

About (6R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 12834086) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is (6R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 12834086
• Molecular Formula: C16H19N3O4S
• Molecular Weight: 349.41 g/mol
• Exact Mass: 349.11
• IUPAC Name: (6R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC1C=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)[C@H]2S1
• InChI: InChI=1S/C16H19N3O4S/c1-8-7-10(16(22)23)19-14(21)12(15(19)24-8)18-13(20)11(17)9-5-3-2-4-6-9/h2-3,6-8,11-12,15H,4-5,17H2,1H3,(H,18,20)(H,22,23)/t8?,11?,12?,15-/m1/s1
• InChIKey: MEYSSGSZSKCUAR-PUPLRSCJSA-N
• XLogP: 0.35
• TPSA: 112.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.41
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 12834086) is (6R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1C=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)[C@H]2S1.

What is the InChIKey of (6R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MEYSSGSZSKCUAR-PUPLRSCJSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-8-7-10(16(22)23)19-14(21)12(15(19)24-8)18-13(20)11(17)9-5-3-2-4-6-9/h2-3,6-8,11-12,15H,4-5,17H2,1H3,(H,18,20)(H,22,23)/t8?,11?,12?,15-/m1/s1.

What are the key properties of (6R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 12834086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).