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

C16H17N3O6S — CID 70504347

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

(6R)-7-[[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70504347) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is (6R)-7-[[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70504347
• Molecular Formula: C16H17N3O6S
• Molecular Weight: 379.39 g/mol
• Exact Mass: 379.08
• IUPAC Name: (6R)-7-[[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: N[C@H](C(=O)NC1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)c1ccc(O)cc1
• InChI: InChI=1S/C16H17N3O6S/c17-10(7-1-3-9(21)4-2-7)13(22)18-11-14(23)19-12(16(24)25)8(5-20)6-26-15(11)19/h1-4,10-11,15,20-21H,5-6,17H2,(H,18,22)(H,24,25)/t10-,11?,15+/m0/s1
• InChIKey: VHMRYASBOWBMND-ZYTVVRLJSA-N
• XLogP: -0.88
• TPSA: 153.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.39
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (6R)-7-[[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70504347) is (6R)-7-[[(2S)-2-amino-2-(4-hydroxyphenyl)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 (6R)-7-[[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@H](C(=O)NC1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)c1ccc(O)cc1.

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

The InChIKey is VHMRYASBOWBMND-ZYTVVRLJSA-N. The full InChI is InChI=1S/C16H17N3O6S/c17-10(7-1-3-9(21)4-2-7)13(22)18-11-14(23)19-12(16(24)25)8(5-20)6-26-15(11)19/h1-4,10-11,15,20-21H,5-6,17H2,(H,18,22)(H,24,25)/t10-,11?,15+/m0/s1.

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

(6R)-7-[[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 379.39 g/mol, XLogP of -0.88, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70504347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).