3-[5-[[2-[2-(2,3-dimethylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid

C26H26N4O4 — CID 20636502

About 3-[5-[[2-[2-(2,3-dimethylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid

3-[5-[[2-[2-(2,3-dimethylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid (PubChem CID 20636502) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-[5-[[2-[2-(2,3-dimethylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid.

Molecular Properties

• Compound Name: 3-[5-[[2-[2-(2,3-dimethylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid
• PubChem CID: 20636502
• Molecular Formula: C26H26N4O4
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.20
• IUPAC Name: 3-[5-[[2-[2-(2,3-dimethylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid
• SMILES: Cc1cccc(Nc2nc3ccc(CC(=O)Nc4ccc(C(C)CC(=O)O)nc4)cc3o2)c1C
• InChI: InChI=1S/C26H26N4O4/c1-15-5-4-6-21(17(15)3)29-26-30-22-9-7-18(12-23(22)34-26)13-24(31)28-19-8-10-20(27-14-19)16(2)11-25(32)33/h4-10,12,14,16H,11,13H2,1-3H3,(H,28,31)(H,29,30)(H,32,33)
• InChIKey: CSQNGYCHVDYNAB-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 117.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-[2-(2,3-dimethylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid?

The IUPAC name of 3-[5-[[2-[2-(2,3-dimethylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid (CID 20636502) is 3-[5-[[2-[2-(2,3-dimethylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid.

What is the SMILES notation for 3-[5-[[2-[2-(2,3-dimethylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid?

The canonical SMILES for 3-[5-[[2-[2-(2,3-dimethylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid is Cc1cccc(Nc2nc3ccc(CC(=O)Nc4ccc(C(C)CC(=O)O)nc4)cc3o2)c1C.

What is the InChIKey of 3-[5-[[2-[2-(2,3-dimethylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid?

The InChIKey is CSQNGYCHVDYNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-15-5-4-6-21(17(15)3)29-26-30-22-9-7-18(12-23(22)34-26)13-24(31)28-19-8-10-20(27-14-19)16(2)11-25(32)33/h4-10,12,14,16H,11,13H2,1-3H3,(H,28,31)(H,29,30)(H,32,33).

What are the key properties of 3-[5-[[2-[2-(2,3-dimethylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid?

3-[5-[[2-[2-(2,3-dimethylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid has a molecular weight of 458.52 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[2-[2-(2,3-dimethylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid is sourced from PubChem (CID 20636502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).