2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)-methylamino]propanoic acid

C18H22N2O3 — CID 119208694

IUPAC2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)-methylamino]propanoic acid
SMILESCc1cc(C(=O)N(C)C(C)C(=O)O)c(C)n1Cc1ccccc1
InChIInChI=1S/C18H22N2O3/c1-12-10-16(17(21)19(4)14(3)18(22)23)13(2)20(12)11-15-8-6-5-7-9-15/h5-10,14H,11H2,1-4H3,(H,22,23)
InChIKeyQLEHCTYGVQZAHP-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.70
Rot. Bonds5

About 2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)-methylamino]propanoic acid

2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)-methylamino]propanoic acid (PubChem CID 119208694) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)-methylamino]propanoic acid
PubChem CID119208694
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)-methylamino]propanoic acid
SMILESCc1cc(C(=O)N(C)C(C)C(=O)O)c(C)n1Cc1ccccc1
InChIInChI=1S/C18H22N2O3/c1-12-10-16(17(21)19(4)14(3)18(22)23)13(2)20(12)11-15-8-6-5-7-9-15/h5-10,14H,11H2,1-4H3,(H,22,23)
InChIKeyQLEHCTYGVQZAHP-UHFFFAOYSA-N
XLogP2.70
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672425
N-(2-aminoethyl)-1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 119383546
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062563
2-[(2-chlorobenzoyl)-methylamino]propanoic acid
CID 62626876
2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanediamide
CID 56807575
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062553
1-benzyl-N-[2-(dimethylamino)ethyl]-2,5-dimethyl-N-(pyridin-3-ylmethyl)pyrrole-3-carboxamide
CID 86824271
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 9248909
1-benzyl-2,5-dimethyl-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)pyrrole-3-carboxamide
CID 78806465
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 51564697

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)-methylamino]propanoic acid?
The IUPAC name of 2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)-methylamino]propanoic acid (CID 119208694) is 2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)-methylamino]propanoic acid is Cc1cc(C(=O)N(C)C(C)C(=O)O)c(C)n1Cc1ccccc1.
What is the InChIKey of 2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)-methylamino]propanoic acid?
The InChIKey is QLEHCTYGVQZAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-12-10-16(17(21)19(4)14(3)18(22)23)13(2)20(12)11-15-8-6-5-7-9-15/h5-10,14H,11H2,1-4H3,(H,22,23).
What are the key properties of 2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)-methylamino]propanoic acid?
2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)-methylamino]propanoic acid has a molecular weight of 314.39 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)-methylamino]propanoic acid is sourced from PubChem (CID 119208694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).