2-(2-aminoethylsulfanyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoic acid

C21H25N3O4S — CID 23362217

About 2-(2-aminoethylsulfanyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoic acid

2-(2-aminoethylsulfanyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 23362217) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-aminoethylsulfanyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 23362217
• Molecular Formula: C21H25N3O4S
• Molecular Weight: 415.52 g/mol
• Exact Mass: 415.16
• IUPAC Name: 2-(2-aminoethylsulfanyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CN(CCOc1ccc(CC(SCCN)C(=O)O)cc1)c1nc2ccccc2o1
• InChI: InChI=1S/C21H25N3O4S/c1-24(21-23-17-4-2-3-5-18(17)28-21)11-12-27-16-8-6-15(7-9-16)14-19(20(25)26)29-13-10-22/h2-9,19H,10-14,22H2,1H3,(H,25,26)
• InChIKey: BRFDVXBPRDYUEC-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 101.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.52
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-(2-aminoethylsulfanyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoic acid (CID 23362217) is 2-(2-aminoethylsulfanyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-(2-aminoethylsulfanyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-(2-aminoethylsulfanyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoic acid is CN(CCOc1ccc(CC(SCCN)C(=O)O)cc1)c1nc2ccccc2o1.

What is the InChIKey of 2-(2-aminoethylsulfanyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is BRFDVXBPRDYUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-24(21-23-17-4-2-3-5-18(17)28-21)11-12-27-16-8-6-15(7-9-16)14-19(20(25)26)29-13-10-22/h2-9,19H,10-14,22H2,1H3,(H,25,26).

What are the key properties of 2-(2-aminoethylsulfanyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoic acid?

2-(2-aminoethylsulfanyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 415.52 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminoethylsulfanyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 23362217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).