1-[2-[(4-amino-4-oxobutyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid

C11H15N3O4 — CID 79324897

IUPAC1-[2-[(4-amino-4-oxobutyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESNC(=O)CCCNC(=O)Cn1cccc1C(=O)O
InChIInChI=1S/C11H15N3O4/c12-9(15)4-1-5-13-10(16)7-14-6-2-3-8(14)11(17)18/h2-3,6H,1,4-5,7H2,(H2,12,15)(H,13,16)(H,17,18)
InChIKeyZWMYLEPZHLNNBA-UHFFFAOYSA-N
MW253.26 g/mol
LogP-0.43
Rot. Bonds7

About 1-[2-[(4-amino-4-oxobutyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-[(4-amino-4-oxobutyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 79324897) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 1-[2-[(4-amino-4-oxobutyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-amino-4-oxobutyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID79324897
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name1-[2-[(4-amino-4-oxobutyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESNC(=O)CCCNC(=O)Cn1cccc1C(=O)O
InChIInChI=1S/C11H15N3O4/c12-9(15)4-1-5-13-10(16)7-14-6-2-3-8(14)11(17)18/h2-3,6H,1,4-5,7H2,(H2,12,15)(H,13,16)(H,17,18)
InChIKeyZWMYLEPZHLNNBA-UHFFFAOYSA-N
XLogP-0.43
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324918
1-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324255
1-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79323925
1-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]pyrrole-2-carboxylic acid
CID 79325040
1-[2-[2-(dimethylsulfamoyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 106341876
2-[2-[(3-amino-3-oxopropyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79325586
1-[2-(2-cyclopentyloxyethylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325566
1-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]pyrrole-2-carboxylic acid
CID 79325398
1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325322
1-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 114176556
1-[2-[bis(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324985
2-(2-carbamothioylpyrrol-1-yl)-N-ethylacetamide
CID 114653909

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-amino-4-oxobutyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-[(4-amino-4-oxobutyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid (CID 79324897) is 1-[2-[(4-amino-4-oxobutyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-amino-4-oxobutyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-[(4-amino-4-oxobutyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid is NC(=O)CCCNC(=O)Cn1cccc1C(=O)O.
What is the InChIKey of 1-[2-[(4-amino-4-oxobutyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is ZWMYLEPZHLNNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c12-9(15)4-1-5-13-10(16)7-14-6-2-3-8(14)11(17)18/h2-3,6H,1,4-5,7H2,(H2,12,15)(H,13,16)(H,17,18).
What are the key properties of 1-[2-[(4-amino-4-oxobutyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-[(4-amino-4-oxobutyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 253.26 g/mol, XLogP of -0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-amino-4-oxobutyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79324897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).