(2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-4-oxobutanoic acid

C12H14Cl2N2O3 — CID 7591851

IUPAC(2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-4-oxobutanoic acid
SMILESCCN[C@@H](CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C12H14Cl2N2O3/c1-2-15-10(12(18)19)6-11(17)16-9-5-7(13)3-4-8(9)14/h3-5,10,15H,2,6H2,1H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyACXJTDPXRYJMCL-JTQLQIEISA-N
MW305.16 g/mol
LogP2.38
Rot. Bonds6

About (2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-4-oxobutanoic acid

(2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-4-oxobutanoic acid (PubChem CID 7591851) has the molecular formula C12H14Cl2N2O3 and a molecular weight of 305.16 g/mol. Its IUPAC name is (2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-4-oxobutanoic acid
PubChem CID7591851
Molecular FormulaC12H14Cl2N2O3
Molecular Weight305.16 g/mol
Exact Mass304.04
IUPAC Name(2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-4-oxobutanoic acid
SMILESCCN[C@@H](CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C12H14Cl2N2O3/c1-2-15-10(12(18)19)6-11(17)16-9-5-7(13)3-4-8(9)14/h3-5,10,15H,2,6H2,1H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyACXJTDPXRYJMCL-JTQLQIEISA-N
XLogP2.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-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

4-(2,5-dichloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 18581064
4-(2,5-dichloroanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid
CID 3378943
5-(2,5-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 62964001
(2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid
CID 107564807
4-(2,5-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 4860933
2-[(2,5-dichlorophenyl)carbamoylamino]hexanoic acid
CID 43555003
4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid
CID 18858481
4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 3379069
(2S)-4-(2,5-dichloroanilino)-4-oxo-2-piperidin-1-ylbutanoic acid
CID 7591839
(2R)-4-(2,5-dichloroanilino)-4-oxo-2-piperidin-1-ylbutanoic acid
CID 7591841
(2S)-2-(benzylamino)-4-(5-chloro-2-hydroxyanilino)-4-oxobutanoic acid
CID 41397676
(2R)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591787

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-4-oxobutanoic acid (CID 7591851) is (2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-4-oxobutanoic acid is CCN[C@@H](CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of (2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-4-oxobutanoic acid?
The InChIKey is ACXJTDPXRYJMCL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14Cl2N2O3/c1-2-15-10(12(18)19)6-11(17)16-9-5-7(13)3-4-8(9)14/h3-5,10,15H,2,6H2,1H3,(H,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-4-oxobutanoic acid?
(2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-4-oxobutanoic acid has a molecular weight of 305.16 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 7591851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).