3-[2-amino-5-(2-methoxyphenyl)-1H-pyrrol-3-yl]propanoic acid

C14H16N2O3 — CID 54472162

IUPAC3-[2-amino-5-(2-methoxyphenyl)-1H-pyrrol-3-yl]propanoic acid
SMILESCOc1ccccc1-c1cc(CCC(=O)O)c(N)[nH]1
InChIInChI=1S/C14H16N2O3/c1-19-12-5-3-2-4-10(12)11-8-9(14(15)16-11)6-7-13(17)18/h2-5,8,16H,6-7,15H2,1H3,(H,17,18)
InChIKeyXJCJYFQCHMVHSU-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.29
Rot. Bonds5

About 3-[2-amino-5-(2-methoxyphenyl)-1H-pyrrol-3-yl]propanoic acid

3-[2-amino-5-(2-methoxyphenyl)-1H-pyrrol-3-yl]propanoic acid (PubChem CID 54472162) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[2-amino-5-(2-methoxyphenyl)-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-amino-5-(2-methoxyphenyl)-1H-pyrrol-3-yl]propanoic acid
PubChem CID54472162
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[2-amino-5-(2-methoxyphenyl)-1H-pyrrol-3-yl]propanoic acid
SMILESCOc1ccccc1-c1cc(CCC(=O)O)c(N)[nH]1
InChIInChI=1S/C14H16N2O3/c1-19-12-5-3-2-4-10(12)11-8-9(14(15)16-11)6-7-13(17)18/h2-5,8,16H,6-7,15H2,1H3,(H,17,18)
InChIKeyXJCJYFQCHMVHSU-UHFFFAOYSA-N
XLogP2.29
TPSA88.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-(2-methoxyphenyl)-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[2-amino-5-(2-methoxyphenyl)-1H-pyrrol-3-yl]propanoic acid (CID 54472162) is 3-[2-amino-5-(2-methoxyphenyl)-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-amino-5-(2-methoxyphenyl)-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-amino-5-(2-methoxyphenyl)-1H-pyrrol-3-yl]propanoic acid is COc1ccccc1-c1cc(CCC(=O)O)c(N)[nH]1.
What is the InChIKey of 3-[2-amino-5-(2-methoxyphenyl)-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is XJCJYFQCHMVHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-19-12-5-3-2-4-10(12)11-8-9(14(15)16-11)6-7-13(17)18/h2-5,8,16H,6-7,15H2,1H3,(H,17,18).
What are the key properties of 3-[2-amino-5-(2-methoxyphenyl)-1H-pyrrol-3-yl]propanoic acid?
3-[2-amino-5-(2-methoxyphenyl)-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-5-(2-methoxyphenyl)-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 54472162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).