2-(4-methoxy-N-[2-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2-oxoethyl]anilino)acetic acid

C21H23N4O6+ — CID 53277596

About 2-(4-methoxy-N-[2-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2-oxoethyl]anilino)acetic acid

2-(4-methoxy-N-[2-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2-oxoethyl]anilino)acetic acid (PubChem CID 53277596) has the molecular formula C21H23N4O6+ and a molecular weight of 427.44 g/mol. Its IUPAC name is 2-(4-methoxy-N-[2-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2-oxoethyl]anilino)acetic acid.

Molecular Properties

• Compound Name: 2-(4-methoxy-N-[2-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2-oxoethyl]anilino)acetic acid
• PubChem CID: 53277596
• Molecular Formula: C21H23N4O6+
• Molecular Weight: 427.44 g/mol
• Exact Mass: 427.16
• IUPAC Name: 2-(4-methoxy-N-[2-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2-oxoethyl]anilino)acetic acid
• SMILES: COc1ccc(N(CC(=O)O)CC(=O)N(C)Cc2c(=O)o[nH][n+]2-c2ccccc2)cc1
• InChI: InChI=1S/C21H22N4O6/c1-23(12-18-21(29)31-22-25(18)16-6-4-3-5-7-16)19(26)13-24(14-20(27)28)15-8-10-17(30-2)11-9-15/h3-11H,12-14H2,1-2H3,(H-,22,27,28,29)/p+1
• InChIKey: YGGCSHMLFZGHTJ-UHFFFAOYSA-O
• XLogP: 0.80
• TPSA: 119.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.44
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N-[2-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2-oxoethyl]anilino)acetic acid?

The IUPAC name of 2-(4-methoxy-N-[2-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2-oxoethyl]anilino)acetic acid (CID 53277596) is 2-(4-methoxy-N-[2-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2-oxoethyl]anilino)acetic acid.

What is the SMILES notation for 2-(4-methoxy-N-[2-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2-oxoethyl]anilino)acetic acid?

The canonical SMILES for 2-(4-methoxy-N-[2-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2-oxoethyl]anilino)acetic acid is COc1ccc(N(CC(=O)O)CC(=O)N(C)Cc2c(=O)o[nH][n+]2-c2ccccc2)cc1.

What is the InChIKey of 2-(4-methoxy-N-[2-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2-oxoethyl]anilino)acetic acid?

The InChIKey is YGGCSHMLFZGHTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22N4O6/c1-23(12-18-21(29)31-22-25(18)16-6-4-3-5-7-16)19(26)13-24(14-20(27)28)15-8-10-17(30-2)11-9-15/h3-11H,12-14H2,1-2H3,(H-,22,27,28,29)/p+1.

What are the key properties of 2-(4-methoxy-N-[2-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2-oxoethyl]anilino)acetic acid?

2-(4-methoxy-N-[2-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2-oxoethyl]anilino)acetic acid has a molecular weight of 427.44 g/mol, XLogP of 0.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-N-[2-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2-oxoethyl]anilino)acetic acid is sourced from PubChem (CID 53277596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).