(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride

C14H23ClN2OS — CID 119269841

IUPAC(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cccc(C(C)C)c1.Cl
InChIInChI=1S/C14H22N2OS.ClH/c1-10(2)11-5-4-6-12(9-11)16-14(17)13(15)7-8-18-3;/h4-6,9-10,13H,7-8,15H2,1-3H3,(H,16,17);1H/t13-;/m0./s1
InChIKeySTECYMOXPZZDNH-ZOWNYOTGSA-N
MW302.87 g/mol
LogP3.25
Rot. Bonds6

About (2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride

(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride (PubChem CID 119269841) has the molecular formula C14H23ClN2OS and a molecular weight of 302.87 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
PubChem CID119269841
Molecular FormulaC14H23ClN2OS
Molecular Weight302.87 g/mol
Exact Mass302.12
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cccc(C(C)C)c1.Cl
InChIInChI=1S/C14H22N2OS.ClH/c1-10(2)11-5-4-6-12(9-11)16-14(17)13(15)7-8-18-3;/h4-6,9-10,13H,7-8,15H2,1-3H3,(H,16,17);1H/t13-;/m0./s1
InChIKeySTECYMOXPZZDNH-ZOWNYOTGSA-N
XLogP3.25
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.87
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride
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(2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride
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(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119280795
(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide
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(2R)-2-amino-4-methylsulfanyl-N-(3-sulfamoylphenyl)butanamide
CID 104906786
(2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride
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(2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-yloxymethyl)phenyl]butanamide
CID 119306285
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride
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(2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride (CID 119269841) is (2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1cccc(C(C)C)c1.Cl.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride?
The InChIKey is STECYMOXPZZDNH-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H22N2OS.ClH/c1-10(2)11-5-4-6-12(9-11)16-14(17)13(15)7-8-18-3;/h4-6,9-10,13H,7-8,15H2,1-3H3,(H,16,17);1H/t13-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride?
(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride has a molecular weight of 302.87 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride is sourced from PubChem (CID 119269841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).