2-amino-3-[4-(1-methylimidazol-2-yl)phenyl]propanoic acid

C13H15N3O2 — CID 117365060

IUPAC2-amino-3-[4-(1-methylimidazol-2-yl)phenyl]propanoic acid
SMILESCn1ccnc1-c1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C13H15N3O2/c1-16-7-6-15-12(16)10-4-2-9(3-5-10)8-11(14)13(17)18/h2-7,11H,8,14H2,1H3,(H,17,18)
InChIKeyAGGLEPRYUTYGFQ-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.04
Rot. Bonds4

About 2-amino-3-[4-(1-methylimidazol-2-yl)phenyl]propanoic acid

2-amino-3-[4-(1-methylimidazol-2-yl)phenyl]propanoic acid (PubChem CID 117365060) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-amino-3-[4-(1-methylimidazol-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(1-methylimidazol-2-yl)phenyl]propanoic acid
PubChem CID117365060
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-amino-3-[4-(1-methylimidazol-2-yl)phenyl]propanoic acid
SMILESCn1ccnc1-c1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C13H15N3O2/c1-16-7-6-15-12(16)10-4-2-9(3-5-10)8-11(14)13(17)18/h2-7,11H,8,14H2,1H3,(H,17,18)
InChIKeyAGGLEPRYUTYGFQ-UHFFFAOYSA-N
XLogP1.04
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid
CID 154008645
2-hydroxy-2-[4-(1-methylimidazol-2-yl)phenyl]acetic acid
CID 117335940
2-[4-(1-methylimidazol-2-yl)phenyl]propanoic acid
CID 117332408
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
4-(1-methylimidazol-2-yl)benzoic acid
CID 23009409
sodium;(2S)-2-amino-3-(4-methylphenyl)propanoic acid;hydroxide
CID 160538956
1-methyl-2-[4-[4-(1-methylimidazol-2-yl)phenyl]phenyl]imidazole
CID 132575754
(2S)-2-amino-3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid
CID 151523268
(2S)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoic acid;hydrochloride
CID 70131876
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
2-amino-3-(6-methyl-3-pyridinyl)propanoic acid
CID 55295343

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(1-methylimidazol-2-yl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(1-methylimidazol-2-yl)phenyl]propanoic acid (CID 117365060) is 2-amino-3-[4-(1-methylimidazol-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(1-methylimidazol-2-yl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(1-methylimidazol-2-yl)phenyl]propanoic acid is Cn1ccnc1-c1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[4-(1-methylimidazol-2-yl)phenyl]propanoic acid?
The InChIKey is AGGLEPRYUTYGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-16-7-6-15-12(16)10-4-2-9(3-5-10)8-11(14)13(17)18/h2-7,11H,8,14H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-[4-(1-methylimidazol-2-yl)phenyl]propanoic acid?
2-amino-3-[4-(1-methylimidazol-2-yl)phenyl]propanoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(1-methylimidazol-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 117365060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).