2-[[2-(2,4-dichlorophenoxy)acetyl]amino]butanedioic acid

C12H11Cl2NO6 — CID 595723

IUPAC2-[[2-(2,4-dichlorophenoxy)acetyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H11Cl2NO6/c13-6-1-2-9(7(14)3-6)21-5-10(16)15-8(12(19)20)4-11(17)18/h1-3,8H,4-5H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeySTGCUJXPWRUKEI-UHFFFAOYSA-N
MW336.13 g/mol
LogP1.42
Rot. Bonds7

About 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]butanedioic acid

2-[[2-(2,4-dichlorophenoxy)acetyl]amino]butanedioic acid (PubChem CID 595723) has the molecular formula C12H11Cl2NO6 and a molecular weight of 336.13 g/mol. Its IUPAC name is 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dichlorophenoxy)acetyl]amino]butanedioic acid
PubChem CID595723
Molecular FormulaC12H11Cl2NO6
Molecular Weight336.13 g/mol
Exact Mass335.00
IUPAC Name2-[[2-(2,4-dichlorophenoxy)acetyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H11Cl2NO6/c13-6-1-2-9(7(14)3-6)21-5-10(16)15-8(12(19)20)4-11(17)18/h1-3,8H,4-5H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeySTGCUJXPWRUKEI-UHFFFAOYSA-N
XLogP1.42
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]butanedioic 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 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]butanedioic acid (CID 595723) is 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]butanedioic acid is O=C(O)CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]butanedioic acid?
The InChIKey is STGCUJXPWRUKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO6/c13-6-1-2-9(7(14)3-6)21-5-10(16)15-8(12(19)20)4-11(17)18/h1-3,8H,4-5H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]butanedioic acid?
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]butanedioic acid has a molecular weight of 336.13 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]butanedioic acid is sourced from PubChem (CID 595723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).