3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-methyl-N-phenylbenzamide;hydrochloride

C19H24ClN3O2S — CID 119284401

IUPAC3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-methyl-N-phenylbenzamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cccc(C(=O)N(C)c2ccccc2)c1.Cl
InChIInChI=1S/C19H23N3O2S.ClH/c1-22(16-9-4-3-5-10-16)19(24)14-7-6-8-15(13-14)21-18(23)17(20)11-12-25-2;/h3-10,13,17H,11-12,20H2,1-2H3,(H,21,23);1H/t17-;/m0./s1
InChIKeyYSBZTVOINRAAIE-LMOVPXPDSA-N
MW393.94 g/mol
LogP3.40
Rot. Bonds7

About 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-methyl-N-phenylbenzamide;hydrochloride

3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-methyl-N-phenylbenzamide;hydrochloride (PubChem CID 119284401) has the molecular formula C19H24ClN3O2S and a molecular weight of 393.94 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-methyl-N-phenylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-methyl-N-phenylbenzamide;hydrochloride
PubChem CID119284401
Molecular FormulaC19H24ClN3O2S
Molecular Weight393.94 g/mol
Exact Mass393.13
IUPAC Name3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-methyl-N-phenylbenzamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cccc(C(=O)N(C)c2ccccc2)c1.Cl
InChIInChI=1S/C19H23N3O2S.ClH/c1-22(16-9-4-3-5-10-16)19(24)14-7-6-8-15(13-14)21-18(23)17(20)11-12-25-2;/h3-10,13,17H,11-12,20H2,1-2H3,(H,21,23);1H/t17-;/m0./s1
InChIKeyYSBZTVOINRAAIE-LMOVPXPDSA-N
XLogP3.40
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride
CID 119269046
(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
CID 119262966
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride
CID 119266102
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propylbenzamide
CID 104907128
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
(2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride
CID 119316029
(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
CID 119269841
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-dimethylbenzamide
CID 104907166
(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-methylsulfinylphenyl)butanamide
CID 119300627

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-methyl-N-phenylbenzamide;hydrochloride?
The IUPAC name of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-methyl-N-phenylbenzamide;hydrochloride (CID 119284401) is 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-methyl-N-phenylbenzamide;hydrochloride.
What is the SMILES notation for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-methyl-N-phenylbenzamide;hydrochloride?
The canonical SMILES for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-methyl-N-phenylbenzamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1cccc(C(=O)N(C)c2ccccc2)c1.Cl.
What is the InChIKey of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-methyl-N-phenylbenzamide;hydrochloride?
The InChIKey is YSBZTVOINRAAIE-LMOVPXPDSA-N. The full InChI is InChI=1S/C19H23N3O2S.ClH/c1-22(16-9-4-3-5-10-16)19(24)14-7-6-8-15(13-14)21-18(23)17(20)11-12-25-2;/h3-10,13,17H,11-12,20H2,1-2H3,(H,21,23);1H/t17-;/m0./s1.
What are the key properties of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-methyl-N-phenylbenzamide;hydrochloride?
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-methyl-N-phenylbenzamide;hydrochloride has a molecular weight of 393.94 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-methyl-N-phenylbenzamide;hydrochloride is sourced from PubChem (CID 119284401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).