(6S)-3-(acetyloxymethyl)-7-amino-7-[1-(3-carboxypropyl)imidazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H20N4O7S — CID 70555016

About (6S)-3-(acetyloxymethyl)-7-amino-7-[1-(3-carboxypropyl)imidazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(acetyloxymethyl)-7-amino-7-[1-(3-carboxypropyl)imidazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70555016) has the molecular formula C17H20N4O7S and a molecular weight of 424.44 g/mol. Its IUPAC name is (6S)-3-(acetyloxymethyl)-7-amino-7-[1-(3-carboxypropyl)imidazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-(acetyloxymethyl)-7-amino-7-[1-(3-carboxypropyl)imidazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70555016
• Molecular Formula: C17H20N4O7S
• Molecular Weight: 424.44 g/mol
• Exact Mass: 424.11
• IUPAC Name: (6S)-3-(acetyloxymethyl)-7-amino-7-[1-(3-carboxypropyl)imidazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)(c3nccn3CCCC(=O)O)[C@@H]2SC1
• InChI: InChI=1S/C17H20N4O7S/c1-9(22)28-7-10-8-29-16-17(18,15(27)21(16)12(10)13(25)26)14-19-4-6-20(14)5-2-3-11(23)24/h4,6,16H,2-3,5,7-8,18H2,1H3,(H,23,24)(H,25,26)/t16-,17?/m0/s1
• InChIKey: KIOCUVFEKPCGRQ-BHWOMJMDSA-N
• XLogP: -0.28
• TPSA: 165.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.44
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(acetyloxymethyl)-7-amino-7-[1-(3-carboxypropyl)imidazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-(acetyloxymethyl)-7-amino-7-[1-(3-carboxypropyl)imidazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70555016) is (6S)-3-(acetyloxymethyl)-7-amino-7-[1-(3-carboxypropyl)imidazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-(acetyloxymethyl)-7-amino-7-[1-(3-carboxypropyl)imidazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-(acetyloxymethyl)-7-amino-7-[1-(3-carboxypropyl)imidazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)(c3nccn3CCCC(=O)O)[C@@H]2SC1.

What is the InChIKey of (6S)-3-(acetyloxymethyl)-7-amino-7-[1-(3-carboxypropyl)imidazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KIOCUVFEKPCGRQ-BHWOMJMDSA-N. The full InChI is InChI=1S/C17H20N4O7S/c1-9(22)28-7-10-8-29-16-17(18,15(27)21(16)12(10)13(25)26)14-19-4-6-20(14)5-2-3-11(23)24/h4,6,16H,2-3,5,7-8,18H2,1H3,(H,23,24)(H,25,26)/t16-,17?/m0/s1.

What are the key properties of (6S)-3-(acetyloxymethyl)-7-amino-7-[1-(3-carboxypropyl)imidazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-(acetyloxymethyl)-7-amino-7-[1-(3-carboxypropyl)imidazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 424.44 g/mol, XLogP of -0.28, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(acetyloxymethyl)-7-amino-7-[1-(3-carboxypropyl)imidazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70555016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).