(2S)-2-amino-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide;hydrochloride

C13H19Cl3N2O2S — CID 119328623

IUPAC(2S)-2-amino-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCC(O)c1cc(Cl)cc(Cl)c1.Cl
InChIInChI=1S/C13H18Cl2N2O2S.ClH/c1-20-3-2-11(16)13(19)17-7-12(18)8-4-9(14)6-10(15)5-8;/h4-6,11-12,18H,2-3,7,16H2,1H3,(H,17,19);1H/t11-,12?;/m0./s1
InChIKeyABQNRNYDPRQCON-YLIVSKOQSA-N
MW373.73 g/mol
LogP2.65
Rot. Bonds7

About (2S)-2-amino-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119328623) has the molecular formula C13H19Cl3N2O2S and a molecular weight of 373.73 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119328623
Molecular FormulaC13H19Cl3N2O2S
Molecular Weight373.73 g/mol
Exact Mass372.02
IUPAC Name(2S)-2-amino-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCC(O)c1cc(Cl)cc(Cl)c1.Cl
InChIInChI=1S/C13H18Cl2N2O2S.ClH/c1-20-3-2-11(16)13(19)17-7-12(18)8-4-9(14)6-10(15)5-8;/h4-6,11-12,18H,2-3,7,16H2,1H3,(H,17,19);1H/t11-,12?;/m0./s1
InChIKeyABQNRNYDPRQCON-YLIVSKOQSA-N
XLogP2.65
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.73
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119328597
(2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide
CID 119328598
(2R)-2-amino-N-[(2S)-2-hydroxypropyl]-4-methylsulfanylbutanamide
CID 96904293
(2S)-2-amino-N-[2-(3-chlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119336983
(2S)-2-amino-N-(2-hydroxypentyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119323572
N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylsulfanylpropanamide
CID 111427466
2-amino-4-methylsulfanyl-N-(2-phenylbutyl)butanamide;hydrochloride
CID 119271728
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-hydroxypropanoate
CID 107222588
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
(2S)-2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119343091
(2S)-2-amino-N-[2-(3-methylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119301513
(2S)-2-amino-N-[2-(4-chlorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119297358

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119328623) is (2S)-2-amino-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)NCC(O)c1cc(Cl)cc(Cl)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is ABQNRNYDPRQCON-YLIVSKOQSA-N. The full InChI is InChI=1S/C13H18Cl2N2O2S.ClH/c1-20-3-2-11(16)13(19)17-7-12(18)8-4-9(14)6-10(15)5-8;/h4-6,11-12,18H,2-3,7,16H2,1H3,(H,17,19);1H/t11-,12?;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 373.73 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119328623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).