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

C16H19N3O3 — CID 119348636

IUPAC2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoic acid
SMILESCc1cc(C(=O)NC(C)C(=O)O)c(C)n1Cc1ccccn1
InChIInChI=1S/C16H19N3O3/c1-10-8-14(15(20)18-11(2)16(21)22)12(3)19(10)9-13-6-4-5-7-17-13/h4-8,11H,9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyVFCXZHJZIMUACA-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.75
Rot. Bonds5

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

2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoic acid (PubChem CID 119348636) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoic acid
PubChem CID119348636
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoic acid
SMILESCc1cc(C(=O)NC(C)C(=O)O)c(C)n1Cc1ccccn1
InChIInChI=1S/C16H19N3O3/c1-10-8-14(15(20)18-11(2)16(21)22)12(3)19(10)9-13-6-4-5-7-17-13/h4-8,11H,9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyVFCXZHJZIMUACA-UHFFFAOYSA-N
XLogP1.75
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]hexanoic acid
CID 120614143
N-(1,2-diphenylethyl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 43073082
N-(3-amino-2-methylpropyl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 119996967
N-[(4-chlorophenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 39878072
2-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanoic acid
CID 119349121
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 78858541
2,5-dimethyl-N-[(6-methyl-2-pyridinyl)methyl]-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 86820807
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 78871414
2,5-dimethyl-N-(4-methylcyclohexyl)-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 39907744
3-methylbutyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate
CID 78863541
N-(4-ethoxyphenyl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 39887261
N-[(3-chlorophenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 86983262

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoic acid (CID 119348636) is 2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoic acid is Cc1cc(C(=O)NC(C)C(=O)O)c(C)n1Cc1ccccn1.
What is the InChIKey of 2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoic acid?
The InChIKey is VFCXZHJZIMUACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-10-8-14(15(20)18-11(2)16(21)22)12(3)19(10)9-13-6-4-5-7-17-13/h4-8,11H,9H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoic acid?
2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoic acid has a molecular weight of 301.35 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119348636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).