2-amino-4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]butanoic acid

C12H15Cl2NO3S — CID 54933483

IUPAC2-amino-4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]butanoic acid
SMILESNC(CCSCCOc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H15Cl2NO3S/c13-8-1-2-11(9(14)7-8)18-4-6-19-5-3-10(15)12(16)17/h1-2,7,10H,3-6,15H2,(H,16,17)
InChIKeyOMXJBNWWUDGMCJ-UHFFFAOYSA-N
MW324.23 g/mol
LogP2.91
Rot. Bonds8

About 2-amino-4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]butanoic acid

2-amino-4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]butanoic acid (PubChem CID 54933483) has the molecular formula C12H15Cl2NO3S and a molecular weight of 324.23 g/mol. Its IUPAC name is 2-amino-4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]butanoic acid
PubChem CID54933483
Molecular FormulaC12H15Cl2NO3S
Molecular Weight324.23 g/mol
Exact Mass323.01
IUPAC Name2-amino-4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]butanoic acid
SMILESNC(CCSCCOc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H15Cl2NO3S/c13-8-1-2-11(9(14)7-8)18-4-6-19-5-3-10(15)12(16)17/h1-2,7,10H,3-6,15H2,(H,16,17)
InChIKeyOMXJBNWWUDGMCJ-UHFFFAOYSA-N
XLogP2.91
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[2-(2-chlorophenoxy)ethylsulfanyl]propanoic acid
CID 93031277
(2S)-2-amino-N-[3-(2,4-dichlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119306639
2-amino-4-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanylbutanoic acid
CID 60920432
2-amino-4-(2-naphthalen-2-yloxyethylsulfanyl)butanoic acid
CID 60929137
2-amino-N-[3-(2,4-dichlorophenoxy)propyl]pentanamide
CID 119306648
3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]azetidine
CID 66289058
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid
CID 170770489
2-(2,4-dichlorophenoxy)-4-(2,4,5-trichlorophenoxy)butanoic acid
CID 57350820
2-(2,4-dichlorophenoxy)ethyl N'-[(2S)-butan-2-yl]carbamimidothioate
CID 8775084
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
2-amino-4-[3-[4-(2,4-dichlorophenyl)-2-fluorophenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid
CID 170770177

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]butanoic acid (CID 54933483) is 2-amino-4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]butanoic acid is NC(CCSCCOc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-amino-4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]butanoic acid?
The InChIKey is OMXJBNWWUDGMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO3S/c13-8-1-2-11(9(14)7-8)18-4-6-19-5-3-10(15)12(16)17/h1-2,7,10H,3-6,15H2,(H,16,17).
What are the key properties of 2-amino-4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]butanoic acid?
2-amino-4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]butanoic acid has a molecular weight of 324.23 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]butanoic acid is sourced from PubChem (CID 54933483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).