(6R)-7-[[2-amino-2-(3,6-dihydro-2H-pyran-5-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H19N3O5S — CID 12834098

About (6R)-7-[[2-amino-2-(3,6-dihydro-2H-pyran-5-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-amino-2-(3,6-dihydro-2H-pyran-5-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 12834098) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is (6R)-7-[[2-amino-2-(3,6-dihydro-2H-pyran-5-yl)acetyl]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-(3,6-dihydro-2H-pyran-5-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 12834098
• Molecular Formula: C15H19N3O5S
• Molecular Weight: 353.40 g/mol
• Exact Mass: 353.10
• IUPAC Name: (6R)-7-[[2-amino-2-(3,6-dihydro-2H-pyran-5-yl)acetyl]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=CCCOC3)[C@H]2S1
• InChI: InChI=1S/C15H19N3O5S/c1-7-5-9(15(21)22)18-13(20)11(14(18)24-7)17-12(19)10(16)8-3-2-4-23-6-8/h3,5,7,10-11,14H,2,4,6,16H2,1H3,(H,17,19)(H,21,22)/t7?,10?,11?,14-/m1/s1
• InChIKey: SRFWLVJVYRTJOZ-XGBOZQIKSA-N
• XLogP: -0.58
• TPSA: 121.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.40
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(3,6-dihydro-2H-pyran-5-yl)acetyl]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-(3,6-dihydro-2H-pyran-5-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 12834098) is (6R)-7-[[2-amino-2-(3,6-dihydro-2H-pyran-5-yl)acetyl]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-(3,6-dihydro-2H-pyran-5-yl)acetyl]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-(3,6-dihydro-2H-pyran-5-yl)acetyl]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=CCCOC3)[C@H]2S1.

What is the InChIKey of (6R)-7-[[2-amino-2-(3,6-dihydro-2H-pyran-5-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SRFWLVJVYRTJOZ-XGBOZQIKSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-7-5-9(15(21)22)18-13(20)11(14(18)24-7)17-12(19)10(16)8-3-2-4-23-6-8/h3,5,7,10-11,14H,2,4,6,16H2,1H3,(H,17,19)(H,21,22)/t7?,10?,11?,14-/m1/s1.

What are the key properties of (6R)-7-[[2-amino-2-(3,6-dihydro-2H-pyran-5-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-amino-2-(3,6-dihydro-2H-pyran-5-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 353.40 g/mol, XLogP of -0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-amino-2-(3,6-dihydro-2H-pyran-5-yl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 12834098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).