(2S)-2-amino-N-[2-(2,3-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride

C13H19Cl3N2OS — CID 119296429

IUPAC(2S)-2-amino-N-[2-(2,3-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCCc1cccc(Cl)c1Cl.Cl
InChIInChI=1S/C13H18Cl2N2OS.ClH/c1-19-8-6-11(16)13(18)17-7-5-9-3-2-4-10(14)12(9)15;/h2-4,11H,5-8,16H2,1H3,(H,17,18);1H/t11-;/m0./s1
InChIKeyATVSLPFGXUERTQ-MERQFXBCSA-N
MW357.73 g/mol
LogP3.15
Rot. Bonds7

About (2S)-2-amino-N-[2-(2,3-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[2-(2,3-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119296429) has the molecular formula C13H19Cl3N2OS and a molecular weight of 357.73 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(2,3-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(2,3-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119296429
Molecular FormulaC13H19Cl3N2OS
Molecular Weight357.73 g/mol
Exact Mass356.03
IUPAC Name(2S)-2-amino-N-[2-(2,3-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCCc1cccc(Cl)c1Cl.Cl
InChIInChI=1S/C13H18Cl2N2OS.ClH/c1-19-8-6-11(16)13(18)17-7-5-9-3-2-4-10(14)12(9)15;/h2-4,11H,5-8,16H2,1H3,(H,17,18);1H/t11-;/m0./s1
InChIKeyATVSLPFGXUERTQ-MERQFXBCSA-N
XLogP3.15
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.73
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(carbamoylamino)-N-[2-(2,3-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 55802358
(2S)-2-amino-N-[2-(2,3-dichlorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119736266
(2S)-2-amino-N-[2-(3-methylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119301513
3-amino-N-[2-(2,3-dichlorophenyl)ethyl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119736260
(2R)-2-amino-N-(2-chlorophenyl)-4-methylsulfanylbutanamide
CID 104906824
(2S)-2-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119290591
(2S)-2-amino-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methylsulfanylbutanamide
CID 119280242
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
(2S)-2-amino-4-methylsulfanyl-N-[3-(4-propan-2-ylphenyl)propyl]butanamide;hydrochloride
CID 119322592
(2S)-2-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-4-methylsulfanylbutanamide
CID 119290592
(2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide
CID 104906757
(2S)-2-amino-4-methylsulfanyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]butanamide
CID 119304331

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(2,3-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-(2,3-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119296429) is (2S)-2-amino-N-[2-(2,3-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-(2,3-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-(2,3-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)NCCc1cccc(Cl)c1Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-(2,3-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is ATVSLPFGXUERTQ-MERQFXBCSA-N. The full InChI is InChI=1S/C13H18Cl2N2OS.ClH/c1-19-8-6-11(16)13(18)17-7-5-9-3-2-4-10(14)12(9)15;/h2-4,11H,5-8,16H2,1H3,(H,17,18);1H/t11-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-(2,3-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[2-(2,3-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 357.73 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(2,3-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119296429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).