3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]propanoic acid

C15H18N2O2 — CID 154036671

IUPAC3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1[C@H](C)c1cnc[nH]1
InChIInChI=1S/C15H18N2O2/c1-10-12(6-7-15(18)19)4-3-5-13(10)11(2)14-8-16-9-17-14/h3-5,8-9,11H,6-7H2,1-2H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyARTXFKVSCNRRBO-NSHDSACASA-N
MW258.32 g/mol
LogP2.89
Rot. Bonds5

About 3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]propanoic acid

3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]propanoic acid (PubChem CID 154036671) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]propanoic acid
PubChem CID154036671
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1[C@H](C)c1cnc[nH]1
InChIInChI=1S/C15H18N2O2/c1-10-12(6-7-15(18)19)4-3-5-13(10)11(2)14-8-16-9-17-14/h3-5,8-9,11H,6-7H2,1-2H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyARTXFKVSCNRRBO-NSHDSACASA-N
XLogP2.89
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[3-[1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methanol
CID 14950643
[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-methylbutanoate
CID 56942165
5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid
CID 155150082
[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate
CID 170650389
3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 135743410
2-[2-(2-carboxyethyl)phenyl]propanoic acid
CID 18790695
ethane;5-(1-phenylethyl)-1H-imidazole
CID 123176556
N-[(3R,4S)-1-(2,3-dimethylphenyl)-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide
CID 70097242
2-[1-(1H-imidazol-5-yl)ethyl]benzonitrile
CID 55254692
2-(hydroxymethyl)-6-[1-(1H-imidazol-5-yl)prop-2-enyl]phenol
CID 70276529
(2-chloro-6-ethylphenyl)-(1H-imidazol-5-yl)methanol
CID 58951912
5-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1H-imidazole
CID 171381974

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]propanoic acid (CID 154036671) is 3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]propanoic acid is Cc1c(CCC(=O)O)cccc1[C@H](C)c1cnc[nH]1.
What is the InChIKey of 3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]propanoic acid?
The InChIKey is ARTXFKVSCNRRBO-NSHDSACASA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10-12(6-7-15(18)19)4-3-5-13(10)11(2)14-8-16-9-17-14/h3-5,8-9,11H,6-7H2,1-2H3,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of 3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]propanoic acid?
3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 154036671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).