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

C12H18N2O3 — CID 114873872

IUPAC5-methyl-3-(3-methylpentanoylamino)-1H-pyrrole-2-carboxylic acid
SMILESCCC(C)CC(=O)Nc1cc(C)[nH]c1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-4-7(2)5-10(15)14-9-6-8(3)13-11(9)12(16)17/h6-7,13H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyZZOUOFWSCOHGRV-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.40
Rot. Bonds5

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

5-methyl-3-(3-methylpentanoylamino)-1H-pyrrole-2-carboxylic acid (PubChem CID 114873872) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-methyl-3-(3-methylpentanoylamino)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-(3-methylpentanoylamino)-1H-pyrrole-2-carboxylic acid
PubChem CID114873872
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name5-methyl-3-(3-methylpentanoylamino)-1H-pyrrole-2-carboxylic acid
SMILESCCC(C)CC(=O)Nc1cc(C)[nH]c1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-4-7(2)5-10(15)14-9-6-8(3)13-11(9)12(16)17/h6-7,13H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyZZOUOFWSCOHGRV-UHFFFAOYSA-N
XLogP2.40
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-Acetylamino-1H-indole-2-carboxylic acid
CID 644669
3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 2776468
3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
CID 10780409
3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 10781399
3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 10802978
4,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 20551426
Ethyl 3-amino-5-methyl-1H-pyrrole-2-carboxylate
CID 24754830
Methyl 3-amino-5-methyl-1H-pyrrole-2-carboxylate
CID 20692028
3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 10707150
3-acetamido-5-fluoro-1H-indole-2-carboxylic acid
CID 777727
3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
CID 53442770
3-amino-1H-indole-2-carboxylic acid
CID 13276767

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(3-methylpentanoylamino)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-methyl-3-(3-methylpentanoylamino)-1H-pyrrole-2-carboxylic acid (CID 114873872) is 5-methyl-3-(3-methylpentanoylamino)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-methyl-3-(3-methylpentanoylamino)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-methyl-3-(3-methylpentanoylamino)-1H-pyrrole-2-carboxylic acid is CCC(C)CC(=O)Nc1cc(C)[nH]c1C(=O)O.
What is the InChIKey of 5-methyl-3-(3-methylpentanoylamino)-1H-pyrrole-2-carboxylic acid?
The InChIKey is ZZOUOFWSCOHGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-7(2)5-10(15)14-9-6-8(3)13-11(9)12(16)17/h6-7,13H,4-5H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 5-methyl-3-(3-methylpentanoylamino)-1H-pyrrole-2-carboxylic acid?
5-methyl-3-(3-methylpentanoylamino)-1H-pyrrole-2-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(3-methylpentanoylamino)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 114873872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).