3-[(3-methoxy-2-methylpropyl)carbamoylamino]-5-methyl-1H-pyrrole-2-carboxylic acid

C12H19N3O4 — CID 113483193

IUPAC3-[(3-methoxy-2-methylpropyl)carbamoylamino]-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCOCC(C)CNC(=O)Nc1cc(C)[nH]c1C(=O)O
InChIInChI=1S/C12H19N3O4/c1-7(6-19-3)5-13-12(18)15-9-4-8(2)14-10(9)11(16)17/h4,7,14H,5-6H2,1-3H3,(H,16,17)(H2,13,15,18)
InChIKeyNTWRSYJZDQHFBW-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.43
Rot. Bonds6

About 3-[(3-methoxy-2-methylpropyl)carbamoylamino]-5-methyl-1H-pyrrole-2-carboxylic acid

3-[(3-methoxy-2-methylpropyl)carbamoylamino]-5-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 113483193) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[(3-methoxy-2-methylpropyl)carbamoylamino]-5-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methoxy-2-methylpropyl)carbamoylamino]-5-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID113483193
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name3-[(3-methoxy-2-methylpropyl)carbamoylamino]-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCOCC(C)CNC(=O)Nc1cc(C)[nH]c1C(=O)O
InChIInChI=1S/C12H19N3O4/c1-7(6-19-3)5-13-12(18)15-9-4-8(2)14-10(9)11(16)17/h4,7,14H,5-6H2,1-3H3,(H,16,17)(H2,13,15,18)
InChIKeyNTWRSYJZDQHFBW-UHFFFAOYSA-N
XLogP1.43
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 3-[(3-methoxy-2-methylpropyl)carbamoylamino]-5-methyl-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-methoxypropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 102699731
3-(1-methoxypropan-2-ylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483155
5-methyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid
CID 114469346
5-methyl-3-(2-methylpentan-3-ylcarbamoylamino)-1H-pyrrole-2-carboxylic acid
CID 113483186
4-methoxy-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 63744816
4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 107814119
5-methyl-3-(2-methylsulfinylethylcarbamoylamino)-1H-pyrrole-2-carboxylic acid
CID 113483228
3-(hexylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483206
5-[(3-methoxy-2-methylpropyl)carbamoylamino]-2-methylbenzoic acid
CID 63652667
5-methyl-3-(3-methylpentanoylamino)-1H-pyrrole-2-carboxylic acid
CID 114873872
3-(3-ethylsulfanylpropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 114248386
5-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1H-pyrrole-2-carboxylic acid
CID 113483116

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-2-methylpropyl)carbamoylamino]-5-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[(3-methoxy-2-methylpropyl)carbamoylamino]-5-methyl-1H-pyrrole-2-carboxylic acid (CID 113483193) is 3-[(3-methoxy-2-methylpropyl)carbamoylamino]-5-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[(3-methoxy-2-methylpropyl)carbamoylamino]-5-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[(3-methoxy-2-methylpropyl)carbamoylamino]-5-methyl-1H-pyrrole-2-carboxylic acid is COCC(C)CNC(=O)Nc1cc(C)[nH]c1C(=O)O.
What is the InChIKey of 3-[(3-methoxy-2-methylpropyl)carbamoylamino]-5-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is NTWRSYJZDQHFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-7(6-19-3)5-13-12(18)15-9-4-8(2)14-10(9)11(16)17/h4,7,14H,5-6H2,1-3H3,(H,16,17)(H2,13,15,18).
What are the key properties of 3-[(3-methoxy-2-methylpropyl)carbamoylamino]-5-methyl-1H-pyrrole-2-carboxylic acid?
3-[(3-methoxy-2-methylpropyl)carbamoylamino]-5-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of 1.43, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-2-methylpropyl)carbamoylamino]-5-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 113483193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).