3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride

C15H21ClF3N3O2S — CID 119290851

IUPAC3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cc(C(=O)NCC(F)(F)F)ccc1C.Cl
InChIInChI=1S/C15H20F3N3O2S.ClH/c1-9-3-4-10(13(22)20-8-15(16,17)18)7-12(9)21-14(23)11(19)5-6-24-2;/h3-4,7,11H,5-6,8,19H2,1-2H3,(H,20,22)(H,21,23);1H/t11-;/m0./s1
InChIKeyXBGRXIFZGYJWRI-MERQFXBCSA-N
MW399.87 g/mol
LogP2.73
Rot. Bonds7

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

3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride (PubChem CID 119290851) has the molecular formula C15H21ClF3N3O2S and a molecular weight of 399.87 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
PubChem CID119290851
Molecular FormulaC15H21ClF3N3O2S
Molecular Weight399.87 g/mol
Exact Mass399.10
IUPAC Name3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cc(C(=O)NCC(F)(F)F)ccc1C.Cl
InChIInChI=1S/C15H20F3N3O2S.ClH/c1-9-3-4-10(13(22)20-8-15(16,17)18)7-12(9)21-14(23)11(19)5-6-24-2;/h3-4,7,11H,5-6,8,19H2,1-2H3,(H,20,22)(H,21,23);1H/t11-;/m0./s1
InChIKeyXBGRXIFZGYJWRI-MERQFXBCSA-N
XLogP2.73
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride with MolForge

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Related Compounds

3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-ethyl-4-methylbenzamide
CID 61178101
(2S)-2-amino-N-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 61149301
2-amino-N-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 76892783
(2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 104906873
(2S)-2-amino-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;hydrochloride
CID 119290996
3-[(3-amino-3-phenylpropanoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 119949954
(2S)-2-amino-N-(5-cyano-2-methylphenyl)-4-methylsulfanylbutanamide
CID 62103015
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid
CID 107265156
3-[(2-amino-2-methylpentanoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119726148
3-[(2-benzamido-2-phenylacetyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 71685503
3-methyl-N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55784735
3-[[(2R)-2-aminopropanoyl]amino]-N-ethyl-4-methylbenzamide;hydrochloride
CID 119284386

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride?
The IUPAC name of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride (CID 119290851) is 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride.
What is the SMILES notation for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride?
The canonical SMILES for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1cc(C(=O)NCC(F)(F)F)ccc1C.Cl.
What is the InChIKey of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride?
The InChIKey is XBGRXIFZGYJWRI-MERQFXBCSA-N. The full InChI is InChI=1S/C15H20F3N3O2S.ClH/c1-9-3-4-10(13(22)20-8-15(16,17)18)7-12(9)21-14(23)11(19)5-6-24-2;/h3-4,7,11H,5-6,8,19H2,1-2H3,(H,20,22)(H,21,23);1H/t11-;/m0./s1.
What are the key properties of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride?
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride has a molecular weight of 399.87 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride is sourced from PubChem (CID 119290851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).