3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino]propanoic acid

C20H26BrN3O4 — CID 166356712

About 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino]propanoic acid

3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino]propanoic acid (PubChem CID 166356712) has the molecular formula C20H26BrN3O4 and a molecular weight of 452.35 g/mol. Its IUPAC name is 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino]propanoic acid
• PubChem CID: 166356712
• Molecular Formula: C20H26BrN3O4
• Molecular Weight: 452.35 g/mol
• Exact Mass: 451.11
• IUPAC Name: 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino]propanoic acid
• SMILES: CC(C)(C)c1cc(CN(CCC(=O)O)Cc2cc(Br)c3c(c2)OCCO3)[nH]n1
• InChI: InChI=1S/C20H26BrN3O4/c1-20(2,3)17-10-14(22-23-17)12-24(5-4-18(25)26)11-13-8-15(21)19-16(9-13)27-6-7-28-19/h8-10H,4-7,11-12H2,1-3H3,(H,22,23)(H,25,26)
• InChIKey: LDSIFJGHBMKHCL-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.35
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino]propanoic acid?

The IUPAC name of 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino]propanoic acid (CID 166356712) is 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino]propanoic acid.

What is the SMILES notation for 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino]propanoic acid?

The canonical SMILES for 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino]propanoic acid is CC(C)(C)c1cc(CN(CCC(=O)O)Cc2cc(Br)c3c(c2)OCCO3)[nH]n1.

What is the InChIKey of 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino]propanoic acid?

The InChIKey is LDSIFJGHBMKHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O4/c1-20(2,3)17-10-14(22-23-17)12-24(5-4-18(25)26)11-13-8-15(21)19-16(9-13)27-6-7-28-19/h8-10H,4-7,11-12H2,1-3H3,(H,22,23)(H,25,26).

What are the key properties of 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino]propanoic acid?

3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino]propanoic acid has a molecular weight of 452.35 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 166356712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).