(2S)-2-amino-N-methyl-N-(3-methylphenyl)-4-methylsulfanylbutanamide;hydrochloride

C13H21ClN2OS — CID 119280854

IUPAC(2S)-2-amino-N-methyl-N-(3-methylphenyl)-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)N(C)c1cccc(C)c1.Cl
InChIInChI=1S/C13H20N2OS.ClH/c1-10-5-4-6-11(9-10)15(2)13(16)12(14)7-8-17-3;/h4-6,9,12H,7-8,14H2,1-3H3;1H/t12-;/m0./s1
InChIKeyWROCSXBNDURLAR-YDALLXLXSA-N
MW288.84 g/mol
LogP2.46
Rot. Bonds5

About (2S)-2-amino-N-methyl-N-(3-methylphenyl)-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-methyl-N-(3-methylphenyl)-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119280854) has the molecular formula C13H21ClN2OS and a molecular weight of 288.84 g/mol. Its IUPAC name is (2S)-2-amino-N-methyl-N-(3-methylphenyl)-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-methyl-N-(3-methylphenyl)-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119280854
Molecular FormulaC13H21ClN2OS
Molecular Weight288.84 g/mol
Exact Mass288.11
IUPAC Name(2S)-2-amino-N-methyl-N-(3-methylphenyl)-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)N(C)c1cccc(C)c1.Cl
InChIInChI=1S/C13H20N2OS.ClH/c1-10-5-4-6-11(9-10)15(2)13(16)12(14)7-8-17-3;/h4-6,9,12H,7-8,14H2,1-3H3;1H/t12-;/m0./s1
InChIKeyWROCSXBNDURLAR-YDALLXLXSA-N
XLogP2.46
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.84
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-methyl-N-(3-methylphenyl)pentanamide
CID 103794882
(2S)-2-amino-N-methyl-N-[(3-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 61165636
(2S)-2-amino-N-methyl-4-methylsulfanyl-N-(4-nitrophenyl)butanamide
CID 61148729
2-amino-N-methyl-N-(3-methylphenyl)-2-phenylacetamide
CID 76931148
(2S)-2-amino-N-ethyl-N-(3-hydroxyphenyl)-4-methylsulfanylbutanamide
CID 107734972
(2S)-2-amino-N-[2-(3-methylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119301513
2-amino-N-(3,5-dimethylphenyl)-N-methylpentanamide
CID 103628440
methyl 2-amino-4-(N,3-dimethylanilino)butanoate
CID 63053473
2-amino-N-methyl-N-(3-methylphenyl)acetamide
CID 28794377
(2S)-2-amino-N-ethyl-N-methyl-4-methylsulfanylbutanamide
CID 61154496
(2S)-2-amino-N-[2-(3-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119335742
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-methyl-N-phenylbenzamide;hydrochloride
CID 119284401

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-methyl-N-(3-methylphenyl)-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-methyl-N-(3-methylphenyl)-4-methylsulfanylbutanamide;hydrochloride (CID 119280854) is (2S)-2-amino-N-methyl-N-(3-methylphenyl)-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-methyl-N-(3-methylphenyl)-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-methyl-N-(3-methylphenyl)-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)N(C)c1cccc(C)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-methyl-N-(3-methylphenyl)-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is WROCSXBNDURLAR-YDALLXLXSA-N. The full InChI is InChI=1S/C13H20N2OS.ClH/c1-10-5-4-6-11(9-10)15(2)13(16)12(14)7-8-17-3;/h4-6,9,12H,7-8,14H2,1-3H3;1H/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-N-methyl-N-(3-methylphenyl)-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-methyl-N-(3-methylphenyl)-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 288.84 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-methyl-N-(3-methylphenyl)-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119280854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).