(2S)-4-(2,6-dichloroanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid

C13H16Cl2N2O4 — CID 2140663

IUPAC(2S)-4-(2,6-dichloroanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid
SMILESCOCCN[C@@H](CC(=O)Nc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C13H16Cl2N2O4/c1-21-6-5-16-10(13(19)20)7-11(18)17-12-8(14)3-2-4-9(12)15/h2-4,10,16H,5-7H2,1H3,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeySRVGTIIGTBNMOW-JTQLQIEISA-N
MW335.19 g/mol
LogP2.01
Rot. Bonds8

About (2S)-4-(2,6-dichloroanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid

(2S)-4-(2,6-dichloroanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid (PubChem CID 2140663) has the molecular formula C13H16Cl2N2O4 and a molecular weight of 335.19 g/mol. Its IUPAC name is (2S)-4-(2,6-dichloroanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(2,6-dichloroanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid
PubChem CID2140663
Molecular FormulaC13H16Cl2N2O4
Molecular Weight335.19 g/mol
Exact Mass334.05
IUPAC Name(2S)-4-(2,6-dichloroanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid
SMILESCOCCN[C@@H](CC(=O)Nc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C13H16Cl2N2O4/c1-21-6-5-16-10(13(19)20)7-11(18)17-12-8(14)3-2-4-9(12)15/h2-4,10,16H,5-7H2,1H3,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeySRVGTIIGTBNMOW-JTQLQIEISA-N
XLogP2.01
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-4-(2,6-dichloroanilino)-2-(2-methoxyethylamino)-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

Related Compounds

(2R)-4-(4-anilinoanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid
CID 7591377
(2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 7025341
N-(2,6-dichlorophenyl)-3-methylbutanamide
CID 849070
N'-(2,6-dichlorophenyl)-N-(3-methoxypropyl)propanediamide
CID 108943408
2-(2-chloro-6-methoxyphenyl)-2-(2-methoxyethylamino)acetic acid
CID 104816578
4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 18580979
4-(3-fluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 18886225
4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid
CID 4047914
(2R)-2-[[3-(2,6-dichloroanilino)-3-oxopropyl]amino]propanoic acid
CID 83194749
2-(2-aminoethylamino)-4-(2,3-dichloroanilino)-4-oxobutanoic acid;oxalic acid
CID 16807005
2-(2-acetamidoethylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
CID 4752855
4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 18581206

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,6-dichloroanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(2,6-dichloroanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid (CID 2140663) is (2S)-4-(2,6-dichloroanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(2,6-dichloroanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(2,6-dichloroanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid is COCCN[C@@H](CC(=O)Nc1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of (2S)-4-(2,6-dichloroanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid?
The InChIKey is SRVGTIIGTBNMOW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16Cl2N2O4/c1-21-6-5-16-10(13(19)20)7-11(18)17-12-8(14)3-2-4-9(12)15/h2-4,10,16H,5-7H2,1H3,(H,17,18)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-4-(2,6-dichloroanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid?
(2S)-4-(2,6-dichloroanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid has a molecular weight of 335.19 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,6-dichloroanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 2140663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).