(2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride

C15H25ClN2O3S2 — CID 119324021

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cccc(CS(=O)(=O)C(C)C)c1.Cl
InChIInChI=1S/C15H24N2O3S2.ClH/c1-11(2)22(19,20)10-12-5-4-6-13(9-12)17-15(18)14(16)7-8-21-3;/h4-6,9,11,14H,7-8,10,16H2,1-3H3,(H,17,18);1H/t14-;/m0./s1
InChIKeyZBRQWONPSSGLIE-UQKRIMTDSA-N
MW380.96 g/mol
LogP2.45
Rot. Bonds8

About (2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride

(2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride (PubChem CID 119324021) has the molecular formula C15H25ClN2O3S2 and a molecular weight of 380.96 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride
PubChem CID119324021
Molecular FormulaC15H25ClN2O3S2
Molecular Weight380.96 g/mol
Exact Mass380.10
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cccc(CS(=O)(=O)C(C)C)c1.Cl
InChIInChI=1S/C15H24N2O3S2.ClH/c1-11(2)22(19,20)10-12-5-4-6-13(9-12)17-15(18)14(16)7-8-21-3;/h4-6,9,11,14H,7-8,10,16H2,1-3H3,(H,17,18);1H/t14-;/m0./s1
InChIKeyZBRQWONPSSGLIE-UQKRIMTDSA-N
XLogP2.45
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.96
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
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(2R)-2-amino-4-methylsulfanyl-N-(3-sulfamoylphenyl)butanamide
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(2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride
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(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
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3-amino-2-methyl-3-phenyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]propanamide;hydrochloride
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methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride
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(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
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(2S)-2-amino-4-methylsulfanyl-N-[3-(2-phenylethoxymethyl)phenyl]butanamide
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(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride
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(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride (CID 119324021) is (2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1cccc(CS(=O)(=O)C(C)C)c1.Cl.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride?
The InChIKey is ZBRQWONPSSGLIE-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H24N2O3S2.ClH/c1-11(2)22(19,20)10-12-5-4-6-13(9-12)17-15(18)14(16)7-8-21-3;/h4-6,9,11,14H,7-8,10,16H2,1-3H3,(H,17,18);1H/t14-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride?
(2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride has a molecular weight of 380.96 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride is sourced from PubChem (CID 119324021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).