(6S,7S)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H19N3O5S — CID 22827016

About (6S,7S)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22827016) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is (6S,7S)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22827016
• Molecular Formula: C17H19N3O5S
• Molecular Weight: 377.42 g/mol
• Exact Mass: 377.10
• IUPAC Name: (6S,7S)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NCc1ccccc1CC(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@@H]12
• InChI: InChI=1S/C17H19N3O5S/c18-6-10-4-2-1-3-9(10)5-12(22)19-13-15(23)20-14(17(24)25)11(7-21)8-26-16(13)20/h1-4,13,16,21H,5-8,18H2,(H,19,22)(H,24,25)/t13-,16-/m0/s1
• InChIKey: OFHNYQGMTMZRIR-BBRMVZONSA-N
• XLogP: -0.58
• TPSA: 132.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.42
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22827016) is (6S,7S)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7S)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NCc1ccccc1CC(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@@H]12.

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

The InChIKey is OFHNYQGMTMZRIR-BBRMVZONSA-N. The full InChI is InChI=1S/C17H19N3O5S/c18-6-10-4-2-1-3-9(10)5-12(22)19-13-15(23)20-14(17(24)25)11(7-21)8-26-16(13)20/h1-4,13,16,21H,5-8,18H2,(H,19,22)(H,24,25)/t13-,16-/m0/s1.

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

(6S,7S)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 377.42 g/mol, XLogP of -0.58, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22827016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).