3-[4-[[2-[4-methoxy-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]butanoic acid

C27H27N3O5 — CID 18188108

About 3-[4-[[2-[4-methoxy-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]butanoic acid

3-[4-[[2-[4-methoxy-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]butanoic acid (PubChem CID 18188108) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-[4-[[2-[4-methoxy-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[2-[4-methoxy-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]butanoic acid
• PubChem CID: 18188108
• Molecular Formula: C27H27N3O5
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.20
• IUPAC Name: 3-[4-[[2-[4-methoxy-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]butanoic acid
• SMILES: COc1cc(CC(=O)Nc2ccc(C(C)CC(=O)O)cc2)cc2oc(Nc3ccccc3C)nc12
• InChI: InChI=1S/C27H27N3O5/c1-16-6-4-5-7-21(16)29-27-30-26-22(34-3)13-18(14-23(26)35-27)15-24(31)28-20-10-8-19(9-11-20)17(2)12-25(32)33/h4-11,13-14,17H,12,15H2,1-3H3,(H,28,31)(H,29,30)(H,32,33)
• InChIKey: UBXPZEOEHUWSSE-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 113.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[4-methoxy-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]butanoic acid?

The IUPAC name of 3-[4-[[2-[4-methoxy-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]butanoic acid (CID 18188108) is 3-[4-[[2-[4-methoxy-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]butanoic acid.

What is the SMILES notation for 3-[4-[[2-[4-methoxy-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]butanoic acid?

The canonical SMILES for 3-[4-[[2-[4-methoxy-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]butanoic acid is COc1cc(CC(=O)Nc2ccc(C(C)CC(=O)O)cc2)cc2oc(Nc3ccccc3C)nc12.

What is the InChIKey of 3-[4-[[2-[4-methoxy-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]butanoic acid?

The InChIKey is UBXPZEOEHUWSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-16-6-4-5-7-21(16)29-27-30-26-22(34-3)13-18(14-23(26)35-27)15-24(31)28-20-10-8-19(9-11-20)17(2)12-25(32)33/h4-11,13-14,17H,12,15H2,1-3H3,(H,28,31)(H,29,30)(H,32,33).

What are the key properties of 3-[4-[[2-[4-methoxy-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]butanoic acid?

3-[4-[[2-[4-methoxy-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]butanoic acid has a molecular weight of 473.53 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-[4-methoxy-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 18188108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).