(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride

C13H21ClN2O2S — CID 119743912

IUPAC(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride
SMILESCS(=O)c1cccc(NC(=O)[C@@H](N)C(C)(C)C)c1.Cl
InChIInChI=1S/C13H20N2O2S.ClH/c1-13(2,3)11(14)12(16)15-9-6-5-7-10(8-9)18(4)17;/h5-8,11H,14H2,1-4H3,(H,15,16);1H/t11-,18?;/m1./s1
InChIKeyDHBCUKMRWJAKKJ-QPSJMSKFSA-N
MW304.84 g/mol
LogP2.16
Rot. Bonds3

About (2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride

(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride (PubChem CID 119743912) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride
PubChem CID119743912
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride
SMILESCS(=O)c1cccc(NC(=O)[C@@H](N)C(C)(C)C)c1.Cl
InChIInChI=1S/C13H20N2O2S.ClH/c1-13(2,3)11(14)12(16)15-9-6-5-7-10(8-9)18(4)17;/h5-8,11H,14H2,1-4H3,(H,15,16);1H/t11-,18?;/m1./s1
InChIKeyDHBCUKMRWJAKKJ-QPSJMSKFSA-N
XLogP2.16
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)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

2-amino-N-(3-methylsulfinylphenyl)propanamide;hydrochloride
CID 119300630
N-(3-acetamidophenyl)-2-amino-3,3-dimethylbutanamide
CID 76891982
(2S)-2-amino-N-(3-bromophenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119670393
2-amino-N-[3-(carbamoylamino)phenyl]-3,3-dimethylbutanamide
CID 76888107
(2S)-2-amino-3,3-dimethyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
CID 119686872
(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
CID 119671133
(2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670754
(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide
CID 119300627
(E)-3-[3-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]prop-2-enoic acid
CID 115867128
3-[(2-amino-3,3-dimethylbutanoyl)amino]-N,N-dimethylbenzamide
CID 76887735
2-amino-N-[3-(difluoromethoxy)phenyl]-3,3-dimethylbutanamide
CID 76887533
1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea
CID 99777248

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride (CID 119743912) is (2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride is CS(=O)c1cccc(NC(=O)[C@@H](N)C(C)(C)C)c1.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride?
The InChIKey is DHBCUKMRWJAKKJ-QPSJMSKFSA-N. The full InChI is InChI=1S/C13H20N2O2S.ClH/c1-13(2,3)11(14)12(16)15-9-6-5-7-10(8-9)18(4)17;/h5-8,11H,14H2,1-4H3,(H,15,16);1H/t11-,18?;/m1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride?
(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride has a molecular weight of 304.84 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride is sourced from PubChem (CID 119743912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).