(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride

C11H15Cl2FN2OS — CID 119263179

IUPAC(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(F)c(Cl)c1.Cl
InChIInChI=1S/C11H14ClFN2OS.ClH/c1-17-5-4-10(14)11(16)15-7-2-3-9(13)8(12)6-7;/h2-3,6,10H,4-5,14H2,1H3,(H,15,16);1H/t10-;/m0./s1
InChIKeyATKVJBJRDGNGPX-PPHPATTJSA-N
MW313.23 g/mol
LogP2.92
Rot. Bonds5

About (2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119263179) has the molecular formula C11H15Cl2FN2OS and a molecular weight of 313.23 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119263179
Molecular FormulaC11H15Cl2FN2OS
Molecular Weight313.23 g/mol
Exact Mass312.03
IUPAC Name(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(F)c(Cl)c1.Cl
InChIInChI=1S/C11H14ClFN2OS.ClH/c1-17-5-4-10(14)11(16)15-7-2-3-9(13)8(12)6-7;/h2-3,6,10H,4-5,14H2,1H3,(H,15,16);1H/t10-;/m0./s1
InChIKeyATKVJBJRDGNGPX-PPHPATTJSA-N
XLogP2.92
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 55119461
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4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide
CID 61179378
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 2078416
(2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119278360
(2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide
CID 107621717
N-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121240381
(2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide
CID 61179812
(2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119312520
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
(2S)-2-amino-N-[3-chloro-4-(1-phenylethylamino)phenyl]-4-methylsulfanylbutanamide
CID 119300289
2-chloro-N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973729

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride (CID 119263179) is (2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1ccc(F)c(Cl)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is ATKVJBJRDGNGPX-PPHPATTJSA-N. The full InChI is InChI=1S/C11H14ClFN2OS.ClH/c1-17-5-4-10(14)11(16)15-7-2-3-9(13)8(12)6-7;/h2-3,6,10H,4-5,14H2,1H3,(H,15,16);1H/t10-;/m0./s1.
What are the key properties of (2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 313.23 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119263179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).