2-[cyclopropyl-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]propanoic acid

C18H21N3O3 — CID 122067279

IUPAC2-[cyclopropyl-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]propanoic acid
SMILESCc1cc(C(=O)N(C2CC2)C(C)C(=O)O)c(C)n1-c1ccccn1
InChIInChI=1S/C18H21N3O3/c1-11-10-15(12(2)20(11)16-6-4-5-9-19-16)17(22)21(14-7-8-14)13(3)18(23)24/h4-6,9-10,13-14H,7-8H2,1-3H3,(H,23,24)
InChIKeyZDGMMKNDDYIPTB-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.57
Rot. Bonds5

About 2-[cyclopropyl-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]propanoic acid

2-[cyclopropyl-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]propanoic acid (PubChem CID 122067279) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[cyclopropyl-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]propanoic acid
PubChem CID122067279
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-[cyclopropyl-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]propanoic acid
SMILESCc1cc(C(=O)N(C2CC2)C(C)C(=O)O)c(C)n1-c1ccccn1
InChIInChI=1S/C18H21N3O3/c1-11-10-15(12(2)20(11)16-6-4-5-9-19-16)17(22)21(14-7-8-14)13(3)18(23)24/h4-6,9-10,13-14H,7-8H2,1-3H3,(H,23,24)
InChIKeyZDGMMKNDDYIPTB-UHFFFAOYSA-N
XLogP2.57
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]propanoic acid (CID 122067279) is 2-[cyclopropyl-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]propanoic acid is Cc1cc(C(=O)N(C2CC2)C(C)C(=O)O)c(C)n1-c1ccccn1.
What is the InChIKey of 2-[cyclopropyl-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]propanoic acid?
The InChIKey is ZDGMMKNDDYIPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-11-10-15(12(2)20(11)16-6-4-5-9-19-16)17(22)21(14-7-8-14)13(3)18(23)24/h4-6,9-10,13-14H,7-8H2,1-3H3,(H,23,24).
What are the key properties of 2-[cyclopropyl-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]propanoic acid?
2-[cyclopropyl-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]propanoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 122067279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).