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

C11H16N4O4 — CID 113483171

IUPAC3-(2-acetamidoethylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCC(=O)NCCNC(=O)Nc1cc(C)[nH]c1C(=O)O
InChIInChI=1S/C11H16N4O4/c1-6-5-8(9(14-6)10(17)18)15-11(19)13-4-3-12-7(2)16/h5,14H,3-4H2,1-2H3,(H,12,16)(H,17,18)(H2,13,15,19)
InChIKeyTTYCPWLURATWFN-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.28
Rot. Bonds5

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

3-(2-acetamidoethylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 113483171) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-(2-acetamidoethylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-acetamidoethylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID113483171
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name3-(2-acetamidoethylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCC(=O)NCCNC(=O)Nc1cc(C)[nH]c1C(=O)O
InChIInChI=1S/C11H16N4O4/c1-6-5-8(9(14-6)10(17)18)15-11(19)13-4-3-12-7(2)16/h5,14H,3-4H2,1-2H3,(H,12,16)(H,17,18)(H2,13,15,19)
InChIKeyTTYCPWLURATWFN-UHFFFAOYSA-N
XLogP0.28
TPSA123.32 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-(2-methylsulfinylethylcarbamoylamino)-1H-pyrrole-2-carboxylic acid
CID 113483228
3-(hexylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483206
5-methyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid
CID 114469346
3-(3-ethylsulfanylpropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 114248386
3-(2-methoxypropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 102699731
5-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid
CID 106404755
3-[(3-methoxy-2-methylpropyl)carbamoylamino]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483193
5-methyl-3-(3-methylpentanoylamino)-1H-pyrrole-2-carboxylic acid
CID 114873872
5-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1H-pyrrole-2-carboxylic acid
CID 113483116
2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid
CID 63111465
3-[(2-fluorobenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483076
N-[2-[(2-chlorophenyl)carbamoylamino]ethyl]acetamide
CID 47103341

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidoethylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(2-acetamidoethylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid (CID 113483171) is 3-(2-acetamidoethylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(2-acetamidoethylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(2-acetamidoethylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid is CC(=O)NCCNC(=O)Nc1cc(C)[nH]c1C(=O)O.
What is the InChIKey of 3-(2-acetamidoethylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is TTYCPWLURATWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-6-5-8(9(14-6)10(17)18)15-11(19)13-4-3-12-7(2)16/h5,14H,3-4H2,1-2H3,(H,12,16)(H,17,18)(H2,13,15,19).
What are the key properties of 3-(2-acetamidoethylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid?
3-(2-acetamidoethylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of 0.28, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidoethylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 113483171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).