(2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate

C13H16Cl2N2O3 — CID 7166408

IUPAC(2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate
SMILESCCC[NH2+][C@@H](CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)[O-]
InChIInChI=1S/C13H16Cl2N2O3/c1-2-5-16-11(13(19)20)7-12(18)17-10-6-8(14)3-4-9(10)15/h3-4,6,11,16H,2,5,7H2,1H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyDFECEFRKNVYIBB-NSHDSACASA-N
MW319.19 g/mol
LogP0.41
Rot. Bonds7

About (2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate

(2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate (PubChem CID 7166408) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is (2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate.

Molecular Properties

Compound Name(2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate
PubChem CID7166408
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name(2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate
SMILESCCC[NH2+][C@@H](CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)[O-]
InChIInChI=1S/C13H16Cl2N2O3/c1-2-5-16-11(13(19)20)7-12(18)17-10-6-8(14)3-4-9(10)15/h3-4,6,11,16H,2,5,7H2,1H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyDFECEFRKNVYIBB-NSHDSACASA-N
XLogP0.41
TPSA85.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate 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-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7166341
(2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7592540
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2S)-4-(2,4-dimethoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7591939
(2R)-4-(2,4-dichloroanilino)-4-oxo-2-(prop-2-enylazaniumyl)butanoate
CID 7166394
(2R)-2-(benzylazaniumyl)-4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 7125627
5-(2,5-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 62964001
(2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-4-oxobutanoic acid
CID 7591851
N-(2,5-dichlorophenyl)hexanamide
CID 5055577
N-(2,5-dichlorophenyl)heptanamide
CID 3294645
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-methylpropanamide
CID 47097183
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-ethylbutanamide
CID 47097189

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate?
The IUPAC name of (2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate (CID 7166408) is (2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate.
What is the SMILES notation for (2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate?
The canonical SMILES for (2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate is CCC[NH2+][C@@H](CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)[O-].
What is the InChIKey of (2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate?
The InChIKey is DFECEFRKNVYIBB-NSHDSACASA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-2-5-16-11(13(19)20)7-12(18)17-10-6-8(14)3-4-9(10)15/h3-4,6,11,16H,2,5,7H2,1H3,(H,17,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate?
(2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate has a molecular weight of 319.19 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate is sourced from PubChem (CID 7166408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).