3-[3-(1-phenylbenzimidazol-2-yl)propanoylamino]butanoic acid

C20H21N3O3 — CID 119221124

IUPAC3-[3-(1-phenylbenzimidazol-2-yl)propanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCc1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C20H21N3O3/c1-14(13-20(25)26)21-19(24)12-11-18-22-16-9-5-6-10-17(16)23(18)15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3,(H,21,24)(H,25,26)
InChIKeyLESGOYLUVLDVQU-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.94
Rot. Bonds7

About 3-[3-(1-phenylbenzimidazol-2-yl)propanoylamino]butanoic acid

3-[3-(1-phenylbenzimidazol-2-yl)propanoylamino]butanoic acid (PubChem CID 119221124) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[3-(1-phenylbenzimidazol-2-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-[3-(1-phenylbenzimidazol-2-yl)propanoylamino]butanoic acid
PubChem CID119221124
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name3-[3-(1-phenylbenzimidazol-2-yl)propanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCc1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C20H21N3O3/c1-14(13-20(25)26)21-19(24)12-11-18-22-16-9-5-6-10-17(16)23(18)15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3,(H,21,24)(H,25,26)
InChIKeyLESGOYLUVLDVQU-UHFFFAOYSA-N
XLogP2.94
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-phenylbenzimidazol-2-yl)propanoylamino]butanoic acid?
The IUPAC name of 3-[3-(1-phenylbenzimidazol-2-yl)propanoylamino]butanoic acid (CID 119221124) is 3-[3-(1-phenylbenzimidazol-2-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 3-[3-(1-phenylbenzimidazol-2-yl)propanoylamino]butanoic acid?
The canonical SMILES for 3-[3-(1-phenylbenzimidazol-2-yl)propanoylamino]butanoic acid is CC(CC(=O)O)NC(=O)CCc1nc2ccccc2n1-c1ccccc1.
What is the InChIKey of 3-[3-(1-phenylbenzimidazol-2-yl)propanoylamino]butanoic acid?
The InChIKey is LESGOYLUVLDVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-14(13-20(25)26)21-19(24)12-11-18-22-16-9-5-6-10-17(16)23(18)15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 3-[3-(1-phenylbenzimidazol-2-yl)propanoylamino]butanoic acid?
3-[3-(1-phenylbenzimidazol-2-yl)propanoylamino]butanoic acid has a molecular weight of 351.41 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-phenylbenzimidazol-2-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 119221124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).