1-[3-[[2-(4-methylanilino)-2-oxoacetyl]amino]propyl]-5-oxopyrrolidine-3-carboxylic acid

C17H21N3O5 — CID 3163607

IUPAC1-[3-[[2-(4-methylanilino)-2-oxoacetyl]amino]propyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)C(=O)NCCCN2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C17H21N3O5/c1-11-3-5-13(6-4-11)19-16(23)15(22)18-7-2-8-20-10-12(17(24)25)9-14(20)21/h3-6,12H,2,7-10H2,1H3,(H,18,22)(H,19,23)(H,24,25)
InChIKeyMIICSUPVPBIHRN-UHFFFAOYSA-N
MW347.37 g/mol
LogP0.37
Rot. Bonds6

About 1-[3-[[2-(4-methylanilino)-2-oxoacetyl]amino]propyl]-5-oxopyrrolidine-3-carboxylic acid

1-[3-[[2-(4-methylanilino)-2-oxoacetyl]amino]propyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 3163607) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-[3-[[2-(4-methylanilino)-2-oxoacetyl]amino]propyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[2-(4-methylanilino)-2-oxoacetyl]amino]propyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID3163607
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name1-[3-[[2-(4-methylanilino)-2-oxoacetyl]amino]propyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)C(=O)NCCCN2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C17H21N3O5/c1-11-3-5-13(6-4-11)19-16(23)15(22)18-7-2-8-20-10-12(17(24)25)9-14(20)21/h3-6,12H,2,7-10H2,1H3,(H,18,22)(H,19,23)(H,24,25)
InChIKeyMIICSUPVPBIHRN-UHFFFAOYSA-N
XLogP0.37
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-[[2-(4-methylanilino)-2-oxoacetyl]amino]propyl]-5-oxopyrrolidine-3-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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(4-methylanilino)-2-oxoacetyl]amino]propyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-[[2-(4-methylanilino)-2-oxoacetyl]amino]propyl]-5-oxopyrrolidine-3-carboxylic acid (CID 3163607) is 1-[3-[[2-(4-methylanilino)-2-oxoacetyl]amino]propyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[[2-(4-methylanilino)-2-oxoacetyl]amino]propyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[[2-(4-methylanilino)-2-oxoacetyl]amino]propyl]-5-oxopyrrolidine-3-carboxylic acid is Cc1ccc(NC(=O)C(=O)NCCCN2CC(C(=O)O)CC2=O)cc1.
What is the InChIKey of 1-[3-[[2-(4-methylanilino)-2-oxoacetyl]amino]propyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is MIICSUPVPBIHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-11-3-5-13(6-4-11)19-16(23)15(22)18-7-2-8-20-10-12(17(24)25)9-14(20)21/h3-6,12H,2,7-10H2,1H3,(H,18,22)(H,19,23)(H,24,25).
What are the key properties of 1-[3-[[2-(4-methylanilino)-2-oxoacetyl]amino]propyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[3-[[2-(4-methylanilino)-2-oxoacetyl]amino]propyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 347.37 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(4-methylanilino)-2-oxoacetyl]amino]propyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 3163607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).