4-(2-acetamidoethylamino)-4-oxobutanoic acid

C8H14N2O4 — CID 22689021

IUPAC4-(2-acetamidoethylamino)-4-oxobutanoic acid
SMILESCC(=O)NCCNC(=O)CCC(=O)O
InChIInChI=1S/C8H14N2O4/c1-6(11)9-4-5-10-7(12)2-3-8(13)14/h2-5H2,1H3,(H,9,11)(H,10,12)(H,13,14)
InChIKeyPMMKDTVDMLMIAB-UHFFFAOYSA-N
MW202.21 g/mol
LogP-0.90
Rot. Bonds6

About 4-(2-acetamidoethylamino)-4-oxobutanoic acid

4-(2-acetamidoethylamino)-4-oxobutanoic acid (PubChem CID 22689021) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is 4-(2-acetamidoethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-acetamidoethylamino)-4-oxobutanoic acid
PubChem CID22689021
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name4-(2-acetamidoethylamino)-4-oxobutanoic acid
SMILESCC(=O)NCCNC(=O)CCC(=O)O
InChIInChI=1S/C8H14N2O4/c1-6(11)9-4-5-10-7(12)2-3-8(13)14/h2-5H2,1H3,(H,9,11)(H,10,12)(H,13,14)
InChIKeyPMMKDTVDMLMIAB-UHFFFAOYSA-N
XLogP-0.90
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-acetamidoethylamino)-4-oxobutanoic 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 4-(2-acetamidoethylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(2-acetamidoethylamino)-4-oxobutanoic acid (CID 22689021) is 4-(2-acetamidoethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-acetamidoethylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-acetamidoethylamino)-4-oxobutanoic acid is CC(=O)NCCNC(=O)CCC(=O)O.
What is the InChIKey of 4-(2-acetamidoethylamino)-4-oxobutanoic acid?
The InChIKey is PMMKDTVDMLMIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4/c1-6(11)9-4-5-10-7(12)2-3-8(13)14/h2-5H2,1H3,(H,9,11)(H,10,12)(H,13,14).
What are the key properties of 4-(2-acetamidoethylamino)-4-oxobutanoic acid?
4-(2-acetamidoethylamino)-4-oxobutanoic acid has a molecular weight of 202.21 g/mol, XLogP of -0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetamidoethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 22689021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).