(3R)-3-(2,5-dimethylpyrrol-1-yl)-3-(4-phenylmethoxyphenyl)propanoic acid

C22H23NO3 — CID 7096835

IUPAC(3R)-3-(2,5-dimethylpyrrol-1-yl)-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCc1ccc(C)n1[C@H](CC(=O)O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H23NO3/c1-16-8-9-17(2)23(16)21(14-22(24)25)19-10-12-20(13-11-19)26-15-18-6-4-3-5-7-18/h3-13,21H,14-15H2,1-2H3,(H,24,25)/t21-/m1/s1
InChIKeyGGWFBFBOFXATQV-OAQYLSRUSA-N
MW349.43 g/mol
LogP4.75
Rot. Bonds7

About (3R)-3-(2,5-dimethylpyrrol-1-yl)-3-(4-phenylmethoxyphenyl)propanoic acid

(3R)-3-(2,5-dimethylpyrrol-1-yl)-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 7096835) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3R)-3-(2,5-dimethylpyrrol-1-yl)-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(2,5-dimethylpyrrol-1-yl)-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID7096835
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name(3R)-3-(2,5-dimethylpyrrol-1-yl)-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCc1ccc(C)n1[C@H](CC(=O)O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H23NO3/c1-16-8-9-17(2)23(16)21(14-22(24)25)19-10-12-20(13-11-19)26-15-18-6-4-3-5-7-18/h3-13,21H,14-15H2,1-2H3,(H,24,25)/t21-/m1/s1
InChIKeyGGWFBFBOFXATQV-OAQYLSRUSA-N
XLogP4.75
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_N(1)', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171230805
1,2-bis(4-phenylmethoxyphenyl)butan-1-one
CID 70452916
N-[(R)-cyano-(4-phenylmethoxyphenyl)methyl]acetamide
CID 95306841
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774
3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 22463264
4-hydroxy-2-oxo-4-(4-phenylmethoxyphenyl)butanoic acid
CID 46843455
3-hydroxy-3-(4-phenylmethoxyphenyl)propanamide
CID 110024303
(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 96839766
3-(2-methylphenyl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
CID 59132673
3-hydroxy-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 11381046
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,5-dimethylpyrrol-1-yl)-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (3R)-3-(2,5-dimethylpyrrol-1-yl)-3-(4-phenylmethoxyphenyl)propanoic acid (CID 7096835) is (3R)-3-(2,5-dimethylpyrrol-1-yl)-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-(2,5-dimethylpyrrol-1-yl)-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (3R)-3-(2,5-dimethylpyrrol-1-yl)-3-(4-phenylmethoxyphenyl)propanoic acid is Cc1ccc(C)n1[C@H](CC(=O)O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (3R)-3-(2,5-dimethylpyrrol-1-yl)-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is GGWFBFBOFXATQV-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H23NO3/c1-16-8-9-17(2)23(16)21(14-22(24)25)19-10-12-20(13-11-19)26-15-18-6-4-3-5-7-18/h3-13,21H,14-15H2,1-2H3,(H,24,25)/t21-/m1/s1.
What are the key properties of (3R)-3-(2,5-dimethylpyrrol-1-yl)-3-(4-phenylmethoxyphenyl)propanoic acid?
(3R)-3-(2,5-dimethylpyrrol-1-yl)-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 349.43 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,5-dimethylpyrrol-1-yl)-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 7096835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).