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

C13H21ClN2OS — CID 119671133

IUPAC(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
SMILESCSc1cccc(NC(=O)[C@@H](N)C(C)(C)C)c1.Cl
InChIInChI=1S/C13H20N2OS.ClH/c1-13(2,3)11(14)12(16)15-9-6-5-7-10(8-9)17-4;/h5-8,11H,14H2,1-4H3,(H,15,16);1H/t11-;/m1./s1
InChIKeyRYKRMNXGHDEDDJ-RFVHGSKJSA-N
MW288.84 g/mol
LogP3.14
Rot. Bonds3

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

(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride (PubChem CID 119671133) has the molecular formula C13H21ClN2OS and a molecular weight of 288.84 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
PubChem CID119671133
Molecular FormulaC13H21ClN2OS
Molecular Weight288.84 g/mol
Exact Mass288.11
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
SMILESCSc1cccc(NC(=O)[C@@H](N)C(C)(C)C)c1.Cl
InChIInChI=1S/C13H20N2OS.ClH/c1-13(2,3)11(14)12(16)15-9-6-5-7-10(8-9)17-4;/h5-8,11H,14H2,1-4H3,(H,15,16);1H/t11-;/m1./s1
InChIKeyRYKRMNXGHDEDDJ-RFVHGSKJSA-N
XLogP3.14
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.84
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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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
3-amino-4-(3-methylsulfanylanilino)-4-oxobutanoic acid
CID 64896435
(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride
CID 119743912
(2S)-2-methylsulfanyl-N-(3-methylsulfanylphenyl)propanamide
CID 38886217
(2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670754
2-(carbamoylamino)-N-(3-methylsulfanylphenyl)propanamide
CID 74646045
2-methyl-3-(methylamino)-N-(3-methylsulfanylphenyl)propanamide;hydrochloride
CID 119671136
3-[(2-amino-3,3-dimethylbutanoyl)amino]-N,N-dimethylbenzamide
CID 76887735
2-amino-N-[3-(difluoromethoxy)phenyl]-3,3-dimethylbutanamide
CID 76887533

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride (CID 119671133) is (2S)-2-amino-3,3-dimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride is CSc1cccc(NC(=O)[C@@H](N)C(C)(C)C)c1.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride?
The InChIKey is RYKRMNXGHDEDDJ-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H20N2OS.ClH/c1-13(2,3)11(14)12(16)15-9-6-5-7-10(8-9)17-4;/h5-8,11H,14H2,1-4H3,(H,15,16);1H/t11-;/m1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride?
(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride has a molecular weight of 288.84 g/mol, XLogP of 3.14, 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-methylsulfanylphenyl)butanamide;hydrochloride is sourced from PubChem (CID 119671133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).