2-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid

C14H17Cl2NO3S — CID 105354260

IUPAC2-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCCC(=O)Nc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C14H17Cl2NO3S/c1-8(2)13(14(19)20)21-6-5-12(18)17-11-7-9(15)3-4-10(11)16/h3-4,7-8,13H,5-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeySCVZINOTURMGAA-UHFFFAOYSA-N
MW350.27 g/mol
LogP4.16
Rot. Bonds7

About 2-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid

2-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid (PubChem CID 105354260) has the molecular formula C14H17Cl2NO3S and a molecular weight of 350.27 g/mol. Its IUPAC name is 2-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
PubChem CID105354260
Molecular FormulaC14H17Cl2NO3S
Molecular Weight350.27 g/mol
Exact Mass349.03
IUPAC Name2-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCCC(=O)Nc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C14H17Cl2NO3S/c1-8(2)13(14(19)20)21-6-5-12(18)17-11-7-9(15)3-4-10(11)16/h3-4,7-8,13H,5-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeySCVZINOTURMGAA-UHFFFAOYSA-N
XLogP4.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic 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

2-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354169
2-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354206
2-amino-4-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanylbutanoic acid
CID 60920432
3-(3-amino-2-methylpropyl)sulfanyl-N-(2,5-dichlorophenyl)propanamide
CID 66224538
N-(2,5-dichlorophenyl)hexanamide
CID 5055577
N-(2,5-dichlorophenyl)-3-hydroxypropanamide
CID 43558723
N-(2,5-dichlorophenyl)heptanamide
CID 3294645
N-(2,5-dichlorophenyl)-3-(2-methylpropylamino)propanamide
CID 109012904
5-(2,5-dichloroanilino)-5-oxopentanoic acid
CID 3516353
2-[[3-(2,5-dichloroanilino)-3-oxopropyl]-ethylamino]acetic acid
CID 61012162
5-(2,5-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 62964001
2-(1-aminopropan-2-ylsulfanyl)-N-(2,5-dichlorophenyl)acetamide
CID 66220583

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid (CID 105354260) is 2-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid is CC(C)C(SCCC(=O)Nc1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of 2-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is SCVZINOTURMGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3S/c1-8(2)13(14(19)20)21-6-5-12(18)17-11-7-9(15)3-4-10(11)16/h3-4,7-8,13H,5-6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid?
2-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 350.27 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105354260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).