3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid

C13H15N3O2 — CID 24825507

IUPAC3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2ncc[nH]2)cc1
InChIInChI=1S/C13H15N3O2/c17-13(18)6-3-10-1-4-11(5-2-10)16-9-12-14-7-8-15-12/h1-2,4-5,7-8,16H,3,6,9H2,(H,14,15)(H,17,18)
InChIKeyGMKFPRLJWJWRBU-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.04
Rot. Bonds6

About 3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid

3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid (PubChem CID 24825507) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid
PubChem CID24825507
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2ncc[nH]2)cc1
InChIInChI=1S/C13H15N3O2/c17-13(18)6-3-10-1-4-11(5-2-10)16-9-12-14-7-8-15-12/h1-2,4-5,7-8,16H,3,6,9H2,(H,14,15)(H,17,18)
InChIKeyGMKFPRLJWJWRBU-UHFFFAOYSA-N
XLogP2.04
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid
CID 24874798
(R)-1-(4-(2-(4-(2,2-dimethylbutyl)-1H-imidazol-2-yl)ethyl)phenyl)piperidine-2-carboxylic acid
CID 46889233
2-Benzyl-4-(1H-imidazol-4-yl)-butyric acid
CID 10014713
2-(1H-Imidazol-4-yl)-3-phenyl-propionic acid
CID 10465893
4-(4-Imidazol-1-ylphenyl)butanoic acid;hydrochloride
CID 12870459
Methyl anti-3-(1H-1-Imidazolyl)-3-[4-(phenylamino)phenyl]-2-methylpropanoate
CID 52951683
Methyl syn-3-(1H-1-Imidazolyl)-3-[4-(phenylamino)phenyl]-2-methylpropanoate
CID 52951684
Methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(2-methylimidazol-1-yl)propanoate
CID 71452893
3-(4-Anilinophenyl)-3-imidazol-1-yl-2,2-dimethylpropanoic acid
CID 71463059
2-Benzyl-3-(1H-imidazol-4-yl)-propionic acid
CID 10105257
3-(1h-Benzimidazol-5-yl)alanine
CID 53941634
2-Benzyl-5-(1H-imidazol-4-yl)-pentanoic acid
CID 10445233

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid?
The IUPAC name of 3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid (CID 24825507) is 3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid is O=C(O)CCc1ccc(NCc2ncc[nH]2)cc1.
What is the InChIKey of 3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid?
The InChIKey is GMKFPRLJWJWRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c17-13(18)6-3-10-1-4-11(5-2-10)16-9-12-14-7-8-15-12/h1-2,4-5,7-8,16H,3,6,9H2,(H,14,15)(H,17,18).
What are the key properties of 3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid?
3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid is sourced from PubChem (CID 24825507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).