4-amino-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid

C14H19N3O2 — CID 117407600

IUPAC4-amino-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
SMILESCC(C)n1cnc2cc(C(N)CCC(=O)O)ccc21
InChIInChI=1S/C14H19N3O2/c1-9(2)17-8-16-12-7-10(3-5-13(12)17)11(15)4-6-14(18)19/h3,5,7-9,11H,4,6,15H2,1-2H3,(H,18,19)
InChIKeyFYTBRRGIJRRLOA-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.48
Rot. Bonds5

About 4-amino-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid

4-amino-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid (PubChem CID 117407600) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-amino-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
PubChem CID117407600
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name4-amino-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
SMILESCC(C)n1cnc2cc(C(N)CCC(=O)O)ccc21
InChIInChI=1S/C14H19N3O2/c1-9(2)17-8-16-12-7-10(3-5-13(12)17)11(15)4-6-14(18)19/h3,5,7-9,11H,4,6,15H2,1-2H3,(H,18,19)
InChIKeyFYTBRRGIJRRLOA-UHFFFAOYSA-N
XLogP2.48
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid?
The IUPAC name of 4-amino-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid (CID 117407600) is 4-amino-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid is CC(C)n1cnc2cc(C(N)CCC(=O)O)ccc21.
What is the InChIKey of 4-amino-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid?
The InChIKey is FYTBRRGIJRRLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-9(2)17-8-16-12-7-10(3-5-13(12)17)11(15)4-6-14(18)19/h3,5,7-9,11H,4,6,15H2,1-2H3,(H,18,19).
What are the key properties of 4-amino-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid?
4-amino-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid is sourced from PubChem (CID 117407600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).