2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylbutanoic acid

C13H17Cl2NO2S — CID 43468457

IUPAC2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCCSc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C13H17Cl2NO2S/c1-8(2)12(13(17)18)16-5-6-19-11-7-9(14)3-4-10(11)15/h3-4,7-8,12,16H,5-6H2,1-2H3,(H,17,18)
InChIKeyXPEYRSNYXOIWAK-UHFFFAOYSA-N
MW322.26 g/mol
LogP3.78
Rot. Bonds7

About 2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylbutanoic acid

2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylbutanoic acid (PubChem CID 43468457) has the molecular formula C13H17Cl2NO2S and a molecular weight of 322.26 g/mol. Its IUPAC name is 2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylbutanoic acid
PubChem CID43468457
Molecular FormulaC13H17Cl2NO2S
Molecular Weight322.26 g/mol
Exact Mass321.04
IUPAC Name2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCCSc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C13H17Cl2NO2S/c1-8(2)12(13(17)18)16-5-6-19-11-7-9(14)3-4-10(11)15/h3-4,7-8,12,16H,5-6H2,1-2H3,(H,17,18)
InChIKeyXPEYRSNYXOIWAK-UHFFFAOYSA-N
XLogP3.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid
CID 122099941
(2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid
CID 83194055
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine
CID 55026719
4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid
CID 63033407
3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid
CID 64915120
(2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120510473
2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 81145005
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(furan-2-yl)ethanamine
CID 22327625
3-[2-(2,5-dichlorophenyl)sulfanylethyl-propan-2-ylamino]propanoic acid
CID 60833765
(2S)-2-(2,5-dichloroanilino)-3-methylbutanoic acid
CID 54336195
4-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 63467093
3-(2,5-dichlorophenyl)sulfanyl-N-ethylpropan-1-amine
CID 61386021

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylbutanoic acid (CID 43468457) is 2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylbutanoic acid is CC(C)C(NCCSc1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of 2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylbutanoic acid?
The InChIKey is XPEYRSNYXOIWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2S/c1-8(2)12(13(17)18)16-5-6-19-11-7-9(14)3-4-10(11)15/h3-4,7-8,12,16H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylbutanoic acid?
2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylbutanoic acid has a molecular weight of 322.26 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylbutanoic acid is sourced from PubChem (CID 43468457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).