(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfonyl-3-pyridinyl)butanamide;dihydrochloride

C11H19Cl2N3O3S2 — CID 119854939

IUPAC(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfonyl-3-pyridinyl)butanamide;dihydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(S(C)(=O)=O)nc1.Cl.Cl
InChIInChI=1S/C11H17N3O3S2.2ClH/c1-18-6-5-9(12)11(15)14-8-3-4-10(13-7-8)19(2,16)17;;/h3-4,7,9H,5-6,12H2,1-2H3,(H,14,15);2*1H/t9-;;/m0../s1
InChIKeyYKNVCPFIOVRHLN-WWPIYYJJSA-N
MW376.33 g/mol
LogP1.35
Rot. Bonds6

About (2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfonyl-3-pyridinyl)butanamide;dihydrochloride

(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfonyl-3-pyridinyl)butanamide;dihydrochloride (PubChem CID 119854939) has the molecular formula C11H19Cl2N3O3S2 and a molecular weight of 376.33 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfonyl-3-pyridinyl)butanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfonyl-3-pyridinyl)butanamide;dihydrochloride
PubChem CID119854939
Molecular FormulaC11H19Cl2N3O3S2
Molecular Weight376.33 g/mol
Exact Mass375.02
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfonyl-3-pyridinyl)butanamide;dihydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(S(C)(=O)=O)nc1.Cl.Cl
InChIInChI=1S/C11H17N3O3S2.2ClH/c1-18-6-5-9(12)11(15)14-8-3-4-10(13-7-8)19(2,16)17;;/h3-4,7,9H,5-6,12H2,1-2H3,(H,14,15);2*1H/t9-;;/m0../s1
InChIKeyYKNVCPFIOVRHLN-WWPIYYJJSA-N
XLogP1.35
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-amino-N-(6-methoxy-3-pyridinyl)-4-methylsulfanylbutanamide
CID 104906808
(2S)-2-amino-N-(6-chloro-3-pyridinyl)-4-methylsulfanylbutanamide
CID 81425127
5-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]pyridine-2-carboxylic acid
CID 104908861
(2R)-2-amino-N-(6-methylsulfonyl-3-pyridinyl)propanamide
CID 78972498
(2R)-2-amino-4-methylsulfanyl-N-[6-(trifluoromethyl)-3-pyridinyl]butanamide
CID 104908933
4-amino-2-methyl-N-(6-methylsulfonyl-3-pyridinyl)butanamide
CID 80543396
(2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907564
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
(2S)-2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylbutanamide
CID 61179801
2-methoxy-N-(6-methylsulfonyl-3-pyridinyl)propanamide
CID 47307987
(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
CID 61179133
(2S)-2-amino-4-methylsulfanyl-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]butanamide;hydrochloride
CID 119311042

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfonyl-3-pyridinyl)butanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfonyl-3-pyridinyl)butanamide;dihydrochloride (CID 119854939) is (2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfonyl-3-pyridinyl)butanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfonyl-3-pyridinyl)butanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfonyl-3-pyridinyl)butanamide;dihydrochloride is CSCC[C@H](N)C(=O)Nc1ccc(S(C)(=O)=O)nc1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfonyl-3-pyridinyl)butanamide;dihydrochloride?
The InChIKey is YKNVCPFIOVRHLN-WWPIYYJJSA-N. The full InChI is InChI=1S/C11H17N3O3S2.2ClH/c1-18-6-5-9(12)11(15)14-8-3-4-10(13-7-8)19(2,16)17;;/h3-4,7,9H,5-6,12H2,1-2H3,(H,14,15);2*1H/t9-;;/m0../s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfonyl-3-pyridinyl)butanamide;dihydrochloride?
(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfonyl-3-pyridinyl)butanamide;dihydrochloride has a molecular weight of 376.33 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfonyl-3-pyridinyl)butanamide;dihydrochloride is sourced from PubChem (CID 119854939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).