3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid

C14H15N3O3 — CID 16778480

IUPAC3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
SMILESCc1ccc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C14H15N3O3/c1-9-2-4-10(5-3-9)13(18)17-12(14(19)20)6-11-7-15-8-16-11/h2-5,7-8,12H,6H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyFGLMDQLESXZFQI-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.14
Rot. Bonds5

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

3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid (PubChem CID 16778480) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
PubChem CID16778480
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
SMILESCc1ccc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C14H15N3O3/c1-9-2-4-10(5-3-9)13(18)17-12(14(19)20)6-11-7-15-8-16-11/h2-5,7-8,12H,6H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyFGLMDQLESXZFQI-UHFFFAOYSA-N
XLogP1.14
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43184154
2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16771532
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 697445
[4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium
CID 176831239
(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894327
3-(1H-imidazol-5-yl)-2-[(2-methylpyridine-4-carbonyl)amino]propanoic acid
CID 107864154
(2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid
CID 28742442
(2R)-3-(1H-imidazol-5-yl)-2-(pyridine-3-carbonylamino)propanoic acid
CID 30051636
(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62829195
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid
CID 30047772
(2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107813347
(2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107971712

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid (CID 16778480) is 3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid is Cc1ccc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid?
The InChIKey is FGLMDQLESXZFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-9-2-4-10(5-3-9)13(18)17-12(14(19)20)6-11-7-15-8-16-11/h2-5,7-8,12H,6H2,1H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 16778480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).