(6S)-3-(methoxymethyl)-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H21N3O5S — CID 22828793

About (6S)-3-(methoxymethyl)-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(methoxymethyl)-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22828793) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is (6S)-3-(methoxymethyl)-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-(methoxymethyl)-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22828793
• Molecular Formula: C21H21N3O5S
• Molecular Weight: 427.48 g/mol
• Exact Mass: 427.12
• IUPAC Name: (6S)-3-(methoxymethyl)-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COCC1=C(C(=O)O)N2C(=O)C(NC(=O)CNc3ccc4ccccc4c3)[C@@H]2SC1
• InChI: InChI=1S/C21H21N3O5S/c1-29-10-14-11-30-20-17(19(26)24(20)18(14)21(27)28)23-16(25)9-22-15-7-6-12-4-2-3-5-13(12)8-15/h2-8,17,20,22H,9-11H2,1H3,(H,23,25)(H,27,28)/t17?,20-/m0/s1
• InChIKey: KFLWRJMDEROFEP-OZBJMMHXSA-N
• XLogP: 1.64
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.48
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6S)-3-(methoxymethyl)-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22828793) is (6S)-3-(methoxymethyl)-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-3-(methoxymethyl)-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COCC1=C(C(=O)O)N2C(=O)C(NC(=O)CNc3ccc4ccccc4c3)[C@@H]2SC1.

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

The InChIKey is KFLWRJMDEROFEP-OZBJMMHXSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-29-10-14-11-30-20-17(19(26)24(20)18(14)21(27)28)23-16(25)9-22-15-7-6-12-4-2-3-5-13(12)8-15/h2-8,17,20,22H,9-11H2,1H3,(H,23,25)(H,27,28)/t17?,20-/m0/s1.

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

(6S)-3-(methoxymethyl)-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 427.48 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(methoxymethyl)-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22828793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).