(6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-but-2-enyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H21N3O5S — CID 54423370

About (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-but-2-enyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-but-2-enyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54423370) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-but-2-enyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-but-2-enyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54423370
• Molecular Formula: C19H21N3O5S
• Molecular Weight: 403.46 g/mol
• Exact Mass: 403.12
• IUPAC Name: (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-but-2-enyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC=CCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)[C@@H]2SC1
• InChI: InChI=1S/C19H21N3O5S/c1-2-3-4-11-9-28-18-14(17(25)22(18)15(11)19(26)27)21-16(24)13(20)10-5-7-12(23)8-6-10/h2-3,5-8,13-14,18,23H,4,9,20H2,1H3,(H,21,24)(H,26,27)/t13?,14?,18-/m0/s1
• InChIKey: WCIYOYHTVFHBFZ-JRSKDTKFSA-N
• XLogP: 1.10
• TPSA: 132.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.46
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	4
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)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-but-2-enyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-but-2-enyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54423370) is (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-but-2-enyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-but-2-enyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-but-2-enyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC=CCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)[C@@H]2SC1.

What is the InChIKey of (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-but-2-enyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WCIYOYHTVFHBFZ-JRSKDTKFSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-2-3-4-11-9-28-18-14(17(25)22(18)15(11)19(26)27)21-16(24)13(20)10-5-7-12(23)8-6-10/h2-3,5-8,13-14,18,23H,4,9,20H2,1H3,(H,21,24)(H,26,27)/t13?,14?,18-/m0/s1.

What are the key properties of (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-but-2-enyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-but-2-enyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 403.46 g/mol, XLogP of 1.10, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-but-2-enyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54423370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).