4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid

C11H13Cl2NO2S — CID 63033407

IUPAC4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid
SMILESCNC(CCSc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C11H13Cl2NO2S/c1-14-9(11(15)16)4-5-17-10-6-7(12)2-3-8(10)13/h2-3,6,9,14H,4-5H2,1H3,(H,15,16)
InChIKeyPMAVQIYPTGEFIR-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.15
Rot. Bonds6

About 4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid

4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid (PubChem CID 63033407) has the molecular formula C11H13Cl2NO2S and a molecular weight of 294.20 g/mol. Its IUPAC name is 4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid
PubChem CID63033407
Molecular FormulaC11H13Cl2NO2S
Molecular Weight294.20 g/mol
Exact Mass293.00
IUPAC Name4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid
SMILESCNC(CCSc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C11H13Cl2NO2S/c1-14-9(11(15)16)4-5-17-10-6-7(12)2-3-8(10)13/h2-3,6,9,14H,4-5H2,1H3,(H,15,16)
InChIKeyPMAVQIYPTGEFIR-UHFFFAOYSA-N
XLogP3.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid
CID 64915120
4-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)butanoic acid
CID 63034836
(2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid
CID 83194055
2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid
CID 64583085
2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylbutanoic acid
CID 43468457
(2R)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107822998
(2S)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]hexanoic acid
CID 107144440
2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 43238522
5-(2,5-dichlorophenyl)sulfanyl-N-methylpentan-2-amine
CID 64620648
(2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid
CID 122099941
methyl 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoate
CID 66115350
2-(methylamino)-4-(3-methylphenyl)sulfanylbutanoic acid
CID 63033091

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid?
The IUPAC name of 4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid (CID 63033407) is 4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid.
What is the SMILES notation for 4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid?
The canonical SMILES for 4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid is CNC(CCSc1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of 4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid?
The InChIKey is PMAVQIYPTGEFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO2S/c1-14-9(11(15)16)4-5-17-10-6-7(12)2-3-8(10)13/h2-3,6,9,14H,4-5H2,1H3,(H,15,16).
What are the key properties of 4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid?
4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid has a molecular weight of 294.20 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid is sourced from PubChem (CID 63033407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).