(6S)-7-amino-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H18N2O5S — CID 22800941

About (6S)-7-amino-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-amino-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22800941) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is (6S)-7-amino-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-amino-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22800941
• Molecular Formula: C14H18N2O5S
• Molecular Weight: 326.37 g/mol
• Exact Mass: 326.09
• IUPAC Name: (6S)-7-amino-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)/C=C/C1=C(C(=O)O)N2C(=O)C(N)[C@@H]2SC1
• InChI: InChI=1S/C14H18N2O5S/c1-14(2,3)21-8(17)5-4-7-6-22-12-9(15)11(18)16(12)10(7)13(19)20/h4-5,9,12H,6,15H2,1-3H3,(H,19,20)/b5-4+/t9?,12-/m0/s1
• InChIKey: OPAJFXRMHSFDCO-WMFUTEPOSA-N
• XLogP: 0.47
• TPSA: 109.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.37
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-amino-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22800941) is (6S)-7-amino-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-amino-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-amino-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C)OC(=O)/C=C/C1=C(C(=O)O)N2C(=O)C(N)[C@@H]2SC1.

What is the InChIKey of (6S)-7-amino-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OPAJFXRMHSFDCO-WMFUTEPOSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-14(2,3)21-8(17)5-4-7-6-22-12-9(15)11(18)16(12)10(7)13(19)20/h4-5,9,12H,6,15H2,1-3H3,(H,19,20)/b5-4+/t9?,12-/m0/s1.

What are the key properties of (6S)-7-amino-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-amino-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 326.37 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-amino-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22800941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).