3-[1-(2-carboxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid

C17H19NO5 — CID 894283

IUPAC3-[1-(2-carboxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2CCC(=O)O)cc1
InChIInChI=1S/C17H19NO5/c1-23-14-6-2-12(3-7-14)15-8-4-13(5-9-16(19)20)18(15)11-10-17(21)22/h2-4,6-8H,5,9-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyMLMBNPBVSRFRIC-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.66
Rot. Bonds8

About 3-[1-(2-carboxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid

3-[1-(2-carboxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 894283) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-[1-(2-carboxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-carboxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID894283
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name3-[1-(2-carboxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2CCC(=O)O)cc1
InChIInChI=1S/C17H19NO5/c1-23-14-6-2-12(3-7-14)15-8-4-13(5-9-16(19)20)18(15)11-10-17(21)22/h2-4,6-8H,5,9-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyMLMBNPBVSRFRIC-UHFFFAOYSA-N
XLogP2.66
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-carboxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-carboxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 894283) is 3-[1-(2-carboxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-carboxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-carboxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is COc1ccc(-c2ccc(CCC(=O)O)n2CCC(=O)O)cc1.
What is the InChIKey of 3-[1-(2-carboxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is MLMBNPBVSRFRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-23-14-6-2-12(3-7-14)15-8-4-13(5-9-16(19)20)18(15)11-10-17(21)22/h2-4,6-8H,5,9-11H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[1-(2-carboxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(2-carboxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 317.34 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-carboxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 894283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).