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

C13H19ClN2O2S — CID 119262966

IUPAC(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cccc(C(C)=O)c1.Cl
InChIInChI=1S/C13H18N2O2S.ClH/c1-9(16)10-4-3-5-11(8-10)15-13(17)12(14)6-7-18-2;/h3-5,8,12H,6-7,14H2,1-2H3,(H,15,17);1H/t12-;/m0./s1
InChIKeyYUYNAHQMBACZSJ-YDALLXLXSA-N
MW302.83 g/mol
LogP2.33
Rot. Bonds6

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

(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119262966) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is (2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119262966
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cccc(C(C)=O)c1.Cl
InChIInChI=1S/C13H18N2O2S.ClH/c1-9(16)10-4-3-5-11(8-10)15-13(17)12(14)6-7-18-2;/h3-5,8,12H,6-7,14H2,1-2H3,(H,15,17);1H/t12-;/m0./s1
InChIKeyYUYNAHQMBACZSJ-YDALLXLXSA-N
XLogP2.33
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride
CID 119266102
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride
CID 119269046
(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
CID 119269841
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propylbenzamide
CID 104907128
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-methyl-N-phenylbenzamide;hydrochloride
CID 119284401
(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide
CID 119300627
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119280795
(2S)-2-amino-4-methylsulfanyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]butanamide
CID 119309634
(2R)-2-amino-4-methylsulfanyl-N-(3-sulfamoylphenyl)butanamide
CID 104906786
(2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride
CID 119316029
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
(2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride
CID 119324021

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride (CID 119262966) is (2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1cccc(C(C)=O)c1.Cl.
What is the InChIKey of (2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is YUYNAHQMBACZSJ-YDALLXLXSA-N. The full InChI is InChI=1S/C13H18N2O2S.ClH/c1-9(16)10-4-3-5-11(8-10)15-13(17)12(14)6-7-18-2;/h3-5,8,12H,6-7,14H2,1-2H3,(H,15,17);1H/t12-;/m0./s1.
What are the key properties of (2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride?
(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 302.83 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119262966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).