3-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-2-methylpropanoic acid

C14H22N2O3 — CID 119237626

IUPAC3-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-2-methylpropanoic acid
SMILESCc1cc(C(=O)NCC(C)C(=O)O)c(C)n1C(C)C
InChIInChI=1S/C14H22N2O3/c1-8(2)16-10(4)6-12(11(16)5)13(17)15-7-9(3)14(18)19/h6,8-9H,7H2,1-5H3,(H,15,17)(H,18,19)
InChIKeyWITPTXBMGXHLPE-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.14
Rot. Bonds5

About 3-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-2-methylpropanoic acid

3-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 119237626) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-2-methylpropanoic acid
PubChem CID119237626
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name3-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-2-methylpropanoic acid
SMILESCc1cc(C(=O)NCC(C)C(=O)O)c(C)n1C(C)C
InChIInChI=1S/C14H22N2O3/c1-8(2)16-10(4)6-12(11(16)5)13(17)15-7-9(3)14(18)19/h6,8-9H,7H2,1-5H3,(H,15,17)(H,18,19)
InChIKeyWITPTXBMGXHLPE-UHFFFAOYSA-N
XLogP2.14
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-amino-2-methylpropyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 119997726
N-(2,2-diphenylpropyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 18208847
2-[2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242611
(2R)-2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid
CID 119369450
N-(3-methoxypropyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 110698914
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 110889489
N-[[2-(hydroxymethyl)phenyl]methyl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 110909012
N-[(2-hydroxycyclopentyl)methyl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 111471329
2,5-dimethyl-1-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 120813412
4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542073
N-(2-amino-2-phenylethyl)-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 119528404
2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-methylamino]acetic acid
CID 119172481

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-2-methylpropanoic acid (CID 119237626) is 3-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-2-methylpropanoic acid is Cc1cc(C(=O)NCC(C)C(=O)O)c(C)n1C(C)C.
What is the InChIKey of 3-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is WITPTXBMGXHLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-8(2)16-10(4)6-12(11(16)5)13(17)15-7-9(3)14(18)19/h6,8-9H,7H2,1-5H3,(H,15,17)(H,18,19).
What are the key properties of 3-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-2-methylpropanoic acid?
3-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 266.34 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 119237626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).