2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid

C12H14Cl2N2O3S — CID 60919401

IUPAC2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESNC(CCSCC(=O)Nc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C12H14Cl2N2O3S/c13-7-2-1-3-8(14)11(7)16-10(17)6-20-5-4-9(15)12(18)19/h1-3,9H,4-6,15H2,(H,16,17)(H,18,19)
InChIKeyNPUOILOQCIXAKQ-UHFFFAOYSA-N
MW337.23 g/mol
LogP2.47
Rot. Bonds7

About 2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid

2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 60919401) has the molecular formula C12H14Cl2N2O3S and a molecular weight of 337.23 g/mol. Its IUPAC name is 2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID60919401
Molecular FormulaC12H14Cl2N2O3S
Molecular Weight337.23 g/mol
Exact Mass336.01
IUPAC Name2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESNC(CCSCC(=O)Nc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C12H14Cl2N2O3S/c13-7-2-1-3-8(14)11(7)16-10(17)6-20-5-4-9(15)12(18)19/h1-3,9H,4-6,15H2,(H,16,17)(H,18,19)
InChIKeyNPUOILOQCIXAKQ-UHFFFAOYSA-N
XLogP2.47
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 61141294
2-amino-4-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60920200
methyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785569
2-amino-4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylbutanoic acid
CID 60919629
3-[3-(2,6-dichloroanilino)-3-oxopropyl]sulfanylpropanoic acid
CID 43241674
2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid
CID 60920875
2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60930352
2-amino-4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60920196
2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 105353139
N-(2,6-dichlorophenyl)-2-phenylsulfanylacetamide
CID 963352
2-(3-aminobutylsulfanyl)-N-(2,6-difluorophenyl)acetamide
CID 66232808
N-(2,6-dichlorophenyl)-2-[2-(4-methoxyphenoxy)ethylsulfanyl]acetamide
CID 31089378

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid (CID 60919401) is 2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid is NC(CCSCC(=O)Nc1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of 2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is NPUOILOQCIXAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3S/c13-7-2-1-3-8(14)11(7)16-10(17)6-20-5-4-9(15)12(18)19/h1-3,9H,4-6,15H2,(H,16,17)(H,18,19).
What are the key properties of 2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid?
2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 337.23 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 60919401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).