5-methyl-3-(2-methylpentan-3-ylcarbamoylamino)-1H-pyrrole-2-carboxylic acid

C13H21N3O3 — CID 113483186

IUPAC5-methyl-3-(2-methylpentan-3-ylcarbamoylamino)-1H-pyrrole-2-carboxylic acid
SMILESCCC(NC(=O)Nc1cc(C)[nH]c1C(=O)O)C(C)C
InChIInChI=1S/C13H21N3O3/c1-5-9(7(2)3)15-13(19)16-10-6-8(4)14-11(10)12(17)18/h6-7,9,14H,5H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyOTYHJZMCMQFQEA-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.58
Rot. Bonds5

About 5-methyl-3-(2-methylpentan-3-ylcarbamoylamino)-1H-pyrrole-2-carboxylic acid

5-methyl-3-(2-methylpentan-3-ylcarbamoylamino)-1H-pyrrole-2-carboxylic acid (PubChem CID 113483186) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 5-methyl-3-(2-methylpentan-3-ylcarbamoylamino)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-(2-methylpentan-3-ylcarbamoylamino)-1H-pyrrole-2-carboxylic acid
PubChem CID113483186
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name5-methyl-3-(2-methylpentan-3-ylcarbamoylamino)-1H-pyrrole-2-carboxylic acid
SMILESCCC(NC(=O)Nc1cc(C)[nH]c1C(=O)O)C(C)C
InChIInChI=1S/C13H21N3O3/c1-5-9(7(2)3)15-13(19)16-10-6-8(4)14-11(10)12(17)18/h6-7,9,14H,5H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyOTYHJZMCMQFQEA-UHFFFAOYSA-N
XLogP2.58
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-3-(3-methylpentanoylamino)-1H-pyrrole-2-carboxylic acid
CID 114873872
3-(1-methoxypropan-2-ylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483155
3-[(3-methoxy-2-methylpropyl)carbamoylamino]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483193
3-(2-methoxypropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 102699731
5-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 61471337
5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 61470803
3-(3-ethylsulfanylpropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 114248386
4,5-dimethyl-2-(2-methylpentan-3-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114188
2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 61470917
3-[(2-fluorobenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483076
3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-methylbenzoic acid
CID 65048714
3-[[3-methoxypropyl(methyl)carbamoyl]amino]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483199

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-methylpentan-3-ylcarbamoylamino)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-methyl-3-(2-methylpentan-3-ylcarbamoylamino)-1H-pyrrole-2-carboxylic acid (CID 113483186) is 5-methyl-3-(2-methylpentan-3-ylcarbamoylamino)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-methyl-3-(2-methylpentan-3-ylcarbamoylamino)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-methyl-3-(2-methylpentan-3-ylcarbamoylamino)-1H-pyrrole-2-carboxylic acid is CCC(NC(=O)Nc1cc(C)[nH]c1C(=O)O)C(C)C.
What is the InChIKey of 5-methyl-3-(2-methylpentan-3-ylcarbamoylamino)-1H-pyrrole-2-carboxylic acid?
The InChIKey is OTYHJZMCMQFQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-5-9(7(2)3)15-13(19)16-10-6-8(4)14-11(10)12(17)18/h6-7,9,14H,5H2,1-4H3,(H,17,18)(H2,15,16,19).
What are the key properties of 5-methyl-3-(2-methylpentan-3-ylcarbamoylamino)-1H-pyrrole-2-carboxylic acid?
5-methyl-3-(2-methylpentan-3-ylcarbamoylamino)-1H-pyrrole-2-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 2.58, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-methylpentan-3-ylcarbamoylamino)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 113483186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).