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

C20H21N3O7S — CID 54036691

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

(6S)-7-[[2-amino-2-(3-hydroxyphenyl)acetyl]amino]-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54036691) has the molecular formula C20H21N3O7S and a molecular weight of 447.47 g/mol. Its IUPAC name is (6S)-7-[[2-amino-2-(3-hydroxyphenyl)acetyl]amino]-3-(3-ethoxy-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-[[2-amino-2-(3-hydroxyphenyl)acetyl]amino]-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54036691
• Molecular Formula: C20H21N3O7S
• Molecular Weight: 447.47 g/mol
• Exact Mass: 447.11
• IUPAC Name: (6S)-7-[[2-amino-2-(3-hydroxyphenyl)acetyl]amino]-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCOC(=O)C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3cccc(O)c3)[C@@H]2SC1
• InChI: InChI=1S/C20H21N3O7S/c1-2-30-13(25)7-6-11-9-31-19-15(18(27)23(19)16(11)20(28)29)22-17(26)14(21)10-4-3-5-12(24)8-10/h3-8,14-15,19,24H,2,9,21H2,1H3,(H,22,26)(H,28,29)/t14?,15?,19-/m0/s1
• InChIKey: LJLRQSUCQQAUJH-ZOJXTTQQSA-N
• XLogP: 0.25
• TPSA: 159.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.47
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-amino-2-(3-hydroxyphenyl)acetyl]amino]-3-(3-ethoxy-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-[[2-amino-2-(3-hydroxyphenyl)acetyl]amino]-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54036691) is (6S)-7-[[2-amino-2-(3-hydroxyphenyl)acetyl]amino]-3-(3-ethoxy-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-[[2-amino-2-(3-hydroxyphenyl)acetyl]amino]-3-(3-ethoxy-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-[[2-amino-2-(3-hydroxyphenyl)acetyl]amino]-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCOC(=O)C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3cccc(O)c3)[C@@H]2SC1.

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

The InChIKey is LJLRQSUCQQAUJH-ZOJXTTQQSA-N. The full InChI is InChI=1S/C20H21N3O7S/c1-2-30-13(25)7-6-11-9-31-19-15(18(27)23(19)16(11)20(28)29)22-17(26)14(21)10-4-3-5-12(24)8-10/h3-8,14-15,19,24H,2,9,21H2,1H3,(H,22,26)(H,28,29)/t14?,15?,19-/m0/s1.

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

(6S)-7-[[2-amino-2-(3-hydroxyphenyl)acetyl]amino]-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 447.47 g/mol, XLogP of 0.25, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-amino-2-(3-hydroxyphenyl)acetyl]amino]-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54036691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).