3-[N-(3-imidazol-1-ylpropanoyl)anilino]propanoic acid

C15H17N3O3 — CID 60830430

IUPAC3-[N-(3-imidazol-1-ylpropanoyl)anilino]propanoic acid
SMILESO=C(O)CCN(C(=O)CCn1ccnc1)c1ccccc1
InChIInChI=1S/C15H17N3O3/c19-14(6-9-17-11-8-16-12-17)18(10-7-15(20)21)13-4-2-1-3-5-13/h1-5,8,11-12H,6-7,9-10H2,(H,20,21)
InChIKeyMLOXVACSXXAXRG-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.78
Rot. Bonds7

About 3-[N-(3-imidazol-1-ylpropanoyl)anilino]propanoic acid

3-[N-(3-imidazol-1-ylpropanoyl)anilino]propanoic acid (PubChem CID 60830430) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[N-(3-imidazol-1-ylpropanoyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(3-imidazol-1-ylpropanoyl)anilino]propanoic acid
PubChem CID60830430
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name3-[N-(3-imidazol-1-ylpropanoyl)anilino]propanoic acid
SMILESO=C(O)CCN(C(=O)CCn1ccnc1)c1ccccc1
InChIInChI=1S/C15H17N3O3/c19-14(6-9-17-11-8-16-12-17)18(10-7-15(20)21)13-4-2-1-3-5-13/h1-5,8,11-12H,6-7,9-10H2,(H,20,21)
InChIKeyMLOXVACSXXAXRG-UHFFFAOYSA-N
XLogP1.78
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(3-imidazol-1-ylpropanoyl)anilino]propanoic acid?
The IUPAC name of 3-[N-(3-imidazol-1-ylpropanoyl)anilino]propanoic acid (CID 60830430) is 3-[N-(3-imidazol-1-ylpropanoyl)anilino]propanoic acid.
What is the SMILES notation for 3-[N-(3-imidazol-1-ylpropanoyl)anilino]propanoic acid?
The canonical SMILES for 3-[N-(3-imidazol-1-ylpropanoyl)anilino]propanoic acid is O=C(O)CCN(C(=O)CCn1ccnc1)c1ccccc1.
What is the InChIKey of 3-[N-(3-imidazol-1-ylpropanoyl)anilino]propanoic acid?
The InChIKey is MLOXVACSXXAXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c19-14(6-9-17-11-8-16-12-17)18(10-7-15(20)21)13-4-2-1-3-5-13/h1-5,8,11-12H,6-7,9-10H2,(H,20,21).
What are the key properties of 3-[N-(3-imidazol-1-ylpropanoyl)anilino]propanoic acid?
3-[N-(3-imidazol-1-ylpropanoyl)anilino]propanoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(3-imidazol-1-ylpropanoyl)anilino]propanoic acid is sourced from PubChem (CID 60830430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).