5-methyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid

C13H19N3O4 — CID 114469346

IUPAC5-methyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid
SMILESC=C(C)COCCNC(=O)Nc1cc(C)[nH]c1C(=O)O
InChIInChI=1S/C13H19N3O4/c1-8(2)7-20-5-4-14-13(19)16-10-6-9(3)15-11(10)12(17)18/h6,15H,1,4-5,7H2,2-3H3,(H,17,18)(H2,14,16,19)
InChIKeyUJOYSSLCVPLHCE-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.74
Rot. Bonds7

About 5-methyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid

5-methyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid (PubChem CID 114469346) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 5-methyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid
PubChem CID114469346
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name5-methyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid
SMILESC=C(C)COCCNC(=O)Nc1cc(C)[nH]c1C(=O)O
InChIInChI=1S/C13H19N3O4/c1-8(2)7-20-5-4-14-13(19)16-10-6-9(3)15-11(10)12(17)18/h6,15H,1,4-5,7H2,2-3H3,(H,17,18)(H2,14,16,19)
InChIKeyUJOYSSLCVPLHCE-UHFFFAOYSA-N
XLogP1.74
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-methyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-acetamidoethylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483171
5-methyl-3-(2-methylsulfinylethylcarbamoylamino)-1H-pyrrole-2-carboxylic acid
CID 113483228
3-(hexylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483206
3-[(3-methoxy-2-methylpropyl)carbamoylamino]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483193
5-chloro-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469348
3-chloro-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469438
3-(3-ethylsulfanylpropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 114248386
3-(2-methoxypropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 102699731
1-(2-fluorophenyl)-3-[2-(2-methylprop-2-enoxy)ethyl]urea
CID 113258094
3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469487
1-(3,5-dichlorophenyl)-3-[2-(2-methylprop-2-enoxy)ethyl]urea
CID 103769234
2-hydroxy-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469316

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-methyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid (CID 114469346) is 5-methyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-methyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-methyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid is C=C(C)COCCNC(=O)Nc1cc(C)[nH]c1C(=O)O.
What is the InChIKey of 5-methyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid?
The InChIKey is UJOYSSLCVPLHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8(2)7-20-5-4-14-13(19)16-10-6-9(3)15-11(10)12(17)18/h6,15H,1,4-5,7H2,2-3H3,(H,17,18)(H2,14,16,19).
What are the key properties of 5-methyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid?
5-methyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 1.74, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 114469346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).