acetyloxymethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate

C21H20ClFN6O6 — CID 123136450

About acetyloxymethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate

acetyloxymethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate (PubChem CID 123136450) has the molecular formula C21H20ClFN6O6 and a molecular weight of 506.88 g/mol. Its IUPAC name is acetyloxymethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate.

Molecular Properties

• Compound Name: acetyloxymethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate
• PubChem CID: 123136450
• Molecular Formula: C21H20ClFN6O6
• Molecular Weight: 506.88 g/mol
• Exact Mass: 506.11
• IUPAC Name: acetyloxymethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate
• SMILES: CC(=O)OCOC(=O)C(O)CN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1nn[nH]n1
• InChI: InChI=1S/C21H20ClFN6O6/c1-12(30)34-11-35-21(33)18(31)10-29(26-20(32)19-24-27-28-25-19)9-13-2-4-14(5-3-13)16-8-15(22)6-7-17(16)23/h2-8,18,31H,9-11H2,1H3,(H,26,32)(H,24,25,27,28)
• InChIKey: OURYNYHKLMPDHH-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 159.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.88
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate?

The IUPAC name of acetyloxymethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate (CID 123136450) is acetyloxymethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate.

What is the SMILES notation for acetyloxymethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate?

The canonical SMILES for acetyloxymethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate is CC(=O)OCOC(=O)C(O)CN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1nn[nH]n1.

What is the InChIKey of acetyloxymethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate?

The InChIKey is OURYNYHKLMPDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6O6/c1-12(30)34-11-35-21(33)18(31)10-29(26-20(32)19-24-27-28-25-19)9-13-2-4-14(5-3-13)16-8-15(22)6-7-17(16)23/h2-8,18,31H,9-11H2,1H3,(H,26,32)(H,24,25,27,28).

What are the key properties of acetyloxymethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate?

acetyloxymethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate has a molecular weight of 506.88 g/mol, XLogP of 1.23, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetyloxymethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate is sourced from PubChem (CID 123136450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).