(6S,7R)-7-[[2-amino-2-(cyclohexen-1-yl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H21N3O5S — CID 54146116

About (6S,7R)-7-[[2-amino-2-(cyclohexen-1-yl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-amino-2-(cyclohexen-1-yl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54146116) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is (6S,7R)-7-[[2-amino-2-(cyclohexen-1-yl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-amino-2-(cyclohexen-1-yl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54146116
• Molecular Formula: C16H21N3O5S
• Molecular Weight: 367.43 g/mol
• Exact Mass: 367.12
• IUPAC Name: (6S,7R)-7-[[2-amino-2-(cyclohexen-1-yl)acetyl]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@@H](NC(=O)C(N)C3=CCCCC3)[C@@H]2SC1
• InChI: InChI=1S/C16H21N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h5,10-11,15H,2-4,6-7,17H2,1H3,(H,18,20)(H,22,23)/t10?,11-,15+/m1/s1
• InChIKey: OEMTTXHKKLYLPU-KLLUJYQVSA-N
• XLogP: 0.16
• TPSA: 121.96 Ų
• 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	367.43
LogP ≤ 5	0.16
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 (6S,7R)-7-[[2-amino-2-(cyclohexen-1-yl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[2-amino-2-(cyclohexen-1-yl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54146116) is (6S,7R)-7-[[2-amino-2-(cyclohexen-1-yl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7R)-7-[[2-amino-2-(cyclohexen-1-yl)acetyl]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@@H](NC(=O)C(N)C3=CCCCC3)[C@@H]2SC1.

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

The InChIKey is OEMTTXHKKLYLPU-KLLUJYQVSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h5,10-11,15H,2-4,6-7,17H2,1H3,(H,18,20)(H,22,23)/t10?,11-,15+/m1/s1.

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

(6S,7R)-7-[[2-amino-2-(cyclohexen-1-yl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 367.43 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-amino-2-(cyclohexen-1-yl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54146116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).