3-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]propanoic acid

C14H13N3O2 — CID 67566320

IUPAC3-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]propanoic acid
SMILESN#Cc1ccc(Cc2ncc(CCC(=O)O)[nH]2)cc1
InChIInChI=1S/C14H13N3O2/c15-8-11-3-1-10(2-4-11)7-13-16-9-12(17-13)5-6-14(18)19/h1-4,9H,5-7H2,(H,16,17)(H,18,19)
InChIKeyZHTRIVDHKFVQIF-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.89
Rot. Bonds5

About 3-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]propanoic acid

3-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]propanoic acid (PubChem CID 67566320) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]propanoic acid
PubChem CID67566320
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name3-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]propanoic acid
SMILESN#Cc1ccc(Cc2ncc(CCC(=O)O)[nH]2)cc1
InChIInChI=1S/C14H13N3O2/c15-8-11-3-1-10(2-4-11)7-13-16-9-12(17-13)5-6-14(18)19/h1-4,9H,5-7H2,(H,16,17)(H,18,19)
InChIKeyZHTRIVDHKFVQIF-UHFFFAOYSA-N
XLogP1.89
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Phe-His
CID 9966159
Methyl 3-[1-(4-cyanobenzyl)-5-imidazolyl]propionate
CID 18785133
2-Benzyl-4-(1H-imidazol-4-yl)-butyric acid
CID 10014713
2-(1H-Imidazol-4-yl)-3-phenyl-propionic acid
CID 10465893
(S)-2-(2-aminoethylamino)-3-(1-phenethyl-1H-imidazol-4-yl)propanoic acid
CID 23730600
2-Benzyl-3-(1H-imidazol-4-yl)-propionic acid
CID 10105257
2-Amino-3-(2-benzyl-3-propan-2-ylimidazol-4-yl)propanoic acid
CID 162657452
2-Amino-3-(2-benzyl-3-tert-butylimidazol-4-yl)propanoic acid
CID 162665245
2-(2-phenyl-1H-imidazol-5-yl)acetic acid
CID 23043546
(2S)-3-(1H-imidazol-4-yl)-2-(2-phenylacetamido)propanoic acid
CID 28158037
2-Benzyl-5-(1H-imidazol-4-yl)-pentanoic acid
CID 10445233
(2S)-2-amino-2-benzyl-3-(1H-imidazol-5-yl)propanoic acid
CID 145985724

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]propanoic acid (CID 67566320) is 3-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]propanoic acid is N#Cc1ccc(Cc2ncc(CCC(=O)O)[nH]2)cc1.
What is the InChIKey of 3-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]propanoic acid?
The InChIKey is ZHTRIVDHKFVQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c15-8-11-3-1-10(2-4-11)7-13-16-9-12(17-13)5-6-14(18)19/h1-4,9H,5-7H2,(H,16,17)(H,18,19).
What are the key properties of 3-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]propanoic acid?
3-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]propanoic acid has a molecular weight of 255.28 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]propanoic acid is sourced from PubChem (CID 67566320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).