3-[ethyl-[3-(5-phenyl-1H-pyrrol-2-yl)propanoyl]amino]propanoic acid

C18H22N2O3 — CID 119191067

IUPAC3-[ethyl-[3-(5-phenyl-1H-pyrrol-2-yl)propanoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCc1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C18H22N2O3/c1-2-20(13-12-18(22)23)17(21)11-9-15-8-10-16(19-15)14-6-4-3-5-7-14/h3-8,10,19H,2,9,11-13H2,1H3,(H,22,23)
InChIKeyCRODRMDSKSXECN-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.94
Rot. Bonds8

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

3-[ethyl-[3-(5-phenyl-1H-pyrrol-2-yl)propanoyl]amino]propanoic acid (PubChem CID 119191067) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-[ethyl-[3-(5-phenyl-1H-pyrrol-2-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[3-(5-phenyl-1H-pyrrol-2-yl)propanoyl]amino]propanoic acid
PubChem CID119191067
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name3-[ethyl-[3-(5-phenyl-1H-pyrrol-2-yl)propanoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCc1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C18H22N2O3/c1-2-20(13-12-18(22)23)17(21)11-9-15-8-10-16(19-15)14-6-4-3-5-7-14/h3-8,10,19H,2,9,11-13H2,1H3,(H,22,23)
InChIKeyCRODRMDSKSXECN-UHFFFAOYSA-N
XLogP2.94
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

diethyl 2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]propanedioate
CID 55909518
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3-[3-(2-bromo-5-chlorophenyl)propanoyl-ethylamino]propanoic acid
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3-[ethyl-(2-phenoxyacetyl)amino]propanoic acid
CID 61007797
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3-[ethyl-[2-(2H-indazol-3-yl)acetyl]amino]propanoic acid
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3-[(2-amino-2-phenylacetyl)-ethylamino]propanoic acid
CID 55060067
N-ethyl-N-(2-hydroxyethyl)-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
CID 78884731

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-(5-phenyl-1H-pyrrol-2-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[3-(5-phenyl-1H-pyrrol-2-yl)propanoyl]amino]propanoic acid (CID 119191067) is 3-[ethyl-[3-(5-phenyl-1H-pyrrol-2-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[3-(5-phenyl-1H-pyrrol-2-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[3-(5-phenyl-1H-pyrrol-2-yl)propanoyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)CCc1ccc(-c2ccccc2)[nH]1.
What is the InChIKey of 3-[ethyl-[3-(5-phenyl-1H-pyrrol-2-yl)propanoyl]amino]propanoic acid?
The InChIKey is CRODRMDSKSXECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-2-20(13-12-18(22)23)17(21)11-9-15-8-10-16(19-15)14-6-4-3-5-7-14/h3-8,10,19H,2,9,11-13H2,1H3,(H,22,23).
What are the key properties of 3-[ethyl-[3-(5-phenyl-1H-pyrrol-2-yl)propanoyl]amino]propanoic acid?
3-[ethyl-[3-(5-phenyl-1H-pyrrol-2-yl)propanoyl]amino]propanoic acid has a molecular weight of 314.38 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-(5-phenyl-1H-pyrrol-2-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 119191067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).