2-methyl-3-(4-pyrrol-1-ylphenyl)propanoic acid

C14H15NO2 — CID 82512928

IUPAC2-methyl-3-(4-pyrrol-1-ylphenyl)propanoic acid
SMILESCC(Cc1ccc(-n2cccc2)cc1)C(=O)O
InChIInChI=1S/C14H15NO2/c1-11(14(16)17)10-12-4-6-13(7-5-12)15-8-2-3-9-15/h2-9,11H,10H2,1H3,(H,16,17)
InChIKeyIUHIDEKSEQQONF-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.74
Rot. Bonds4

About 2-methyl-3-(4-pyrrol-1-ylphenyl)propanoic acid

2-methyl-3-(4-pyrrol-1-ylphenyl)propanoic acid (PubChem CID 82512928) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-methyl-3-(4-pyrrol-1-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(4-pyrrol-1-ylphenyl)propanoic acid
PubChem CID82512928
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name2-methyl-3-(4-pyrrol-1-ylphenyl)propanoic acid
SMILESCC(Cc1ccc(-n2cccc2)cc1)C(=O)O
InChIInChI=1S/C14H15NO2/c1-11(14(16)17)10-12-4-6-13(7-5-12)15-8-2-3-9-15/h2-9,11H,10H2,1H3,(H,16,17)
InChIKeyIUHIDEKSEQQONF-UHFFFAOYSA-N
XLogP2.74
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-formamido-3-(4-pyrrol-1-ylphenyl)propanoic acid
CID 23458844
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpropanoic acid
CID 82514060
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
methyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate
CID 45357069
ethyl (2S)-2-amino-3-(4-pyrrol-1-ylphenyl)propanoate
CID 91576121
ethyl 2-amino-3-(4-pyrrol-1-ylphenyl)propanoate
CID 170884995
3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride
CID 139945600
3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid
CID 84677758
2-[4-[(2S)-2-carboxypropyl]phenoxy]propanedioic acid
CID 71228186

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-pyrrol-1-ylphenyl)propanoic acid?
The IUPAC name of 2-methyl-3-(4-pyrrol-1-ylphenyl)propanoic acid (CID 82512928) is 2-methyl-3-(4-pyrrol-1-ylphenyl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(4-pyrrol-1-ylphenyl)propanoic acid?
The canonical SMILES for 2-methyl-3-(4-pyrrol-1-ylphenyl)propanoic acid is CC(Cc1ccc(-n2cccc2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-(4-pyrrol-1-ylphenyl)propanoic acid?
The InChIKey is IUHIDEKSEQQONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-11(14(16)17)10-12-4-6-13(7-5-12)15-8-2-3-9-15/h2-9,11H,10H2,1H3,(H,16,17).
What are the key properties of 2-methyl-3-(4-pyrrol-1-ylphenyl)propanoic acid?
2-methyl-3-(4-pyrrol-1-ylphenyl)propanoic acid has a molecular weight of 229.28 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-pyrrol-1-ylphenyl)propanoic acid is sourced from PubChem (CID 82512928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).