(2S)-2-amino-3,3-dimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride

C15H25ClN2O3S — CID 119808562

IUPAC(2S)-2-amino-3,3-dimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCc1ccccc1CS(C)(=O)=O.Cl
InChIInChI=1S/C15H24N2O3S.ClH/c1-15(2,3)13(16)14(18)17-9-11-7-5-6-8-12(11)10-21(4,19)20;/h5-8,13H,9-10,16H2,1-4H3,(H,17,18);1H/t13-;/m1./s1
InChIKeyYQNGVPXFBZWXDW-BTQNPOSSSA-N
MW348.90 g/mol
LogP1.64
Rot. Bonds5

About (2S)-2-amino-3,3-dimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride

(2S)-2-amino-3,3-dimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride (PubChem CID 119808562) has the molecular formula C15H25ClN2O3S and a molecular weight of 348.90 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride
PubChem CID119808562
Molecular FormulaC15H25ClN2O3S
Molecular Weight348.90 g/mol
Exact Mass348.13
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCc1ccccc1CS(C)(=O)=O.Cl
InChIInChI=1S/C15H24N2O3S.ClH/c1-15(2,3)13(16)14(18)17-9-11-7-5-6-8-12(11)10-21(4,19)20;/h5-8,13H,9-10,16H2,1-4H3,(H,17,18);1H/t13-;/m1./s1
InChIKeyYQNGVPXFBZWXDW-BTQNPOSSSA-N
XLogP1.64
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.90
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3,3-dimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3,3-dimethyl-N-[(2-methylphenyl)methyl]butanamide;hydrochloride
CID 119688348
(2S)-2-amino-3,3-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]butanamide;dihydrochloride
CID 119845611
3-amino-2-methyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-3-phenylpropanamide;hydrochloride
CID 119808558
(2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 119836094
(2R)-2-amino-N-[[2-(ethoxymethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 103928994
(2S)-2-amino-3,3-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 119836532
3-(2-aminophenyl)-N-[[2-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride
CID 120611481
(2S)-2-amino-3,3-dimethyl-N-[[2-(propoxymethyl)phenyl]methyl]butanamide
CID 119734224
(2S)-2-amino-3,3-dimethyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide
CID 119744415
(2R)-2-amino-N-[[2-(difluoromethoxy)phenyl]methyl]-3,3-dimethylbutanamide
CID 103929683
(2S)-2-amino-3,3-dimethyl-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride
CID 119759025
(2S)-2-amino-N-[(2-cyclobutyloxyphenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119796181

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride (CID 119808562) is (2S)-2-amino-3,3-dimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride is CC(C)(C)[C@H](N)C(=O)NCc1ccccc1CS(C)(=O)=O.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride?
The InChIKey is YQNGVPXFBZWXDW-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H24N2O3S.ClH/c1-15(2,3)13(16)14(18)17-9-11-7-5-6-8-12(11)10-21(4,19)20;/h5-8,13H,9-10,16H2,1-4H3,(H,17,18);1H/t13-;/m1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride?
(2S)-2-amino-3,3-dimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride has a molecular weight of 348.90 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride is sourced from PubChem (CID 119808562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).