(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfanylbutanamide;hydrochloride

C17H23ClN4OS2 — CID 119276819

IUPAC(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(Sc2nc(C)cc(C)n2)cc1.Cl
InChIInChI=1S/C17H22N4OS2.ClH/c1-11-10-12(2)20-17(19-11)24-14-6-4-13(5-7-14)21-16(22)15(18)8-9-23-3;/h4-7,10,15H,8-9,18H2,1-3H3,(H,21,22);1H/t15-;/m0./s1
InChIKeyCXLJGDRCQFYORG-RSAXXLAASA-N
MW398.99 g/mol
LogP3.69
Rot. Bonds7

About (2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119276819) has the molecular formula C17H23ClN4OS2 and a molecular weight of 398.99 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119276819
Molecular FormulaC17H23ClN4OS2
Molecular Weight398.99 g/mol
Exact Mass398.10
IUPAC Name(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(Sc2nc(C)cc(C)n2)cc1.Cl
InChIInChI=1S/C17H22N4OS2.ClH/c1-11-10-12(2)20-17(19-11)24-14-6-4-13(5-7-14)21-16(22)15(18)8-9-23-3;/h4-7,10,15H,8-9,18H2,1-3H3,(H,21,22);1H/t15-;/m0./s1
InChIKeyCXLJGDRCQFYORG-RSAXXLAASA-N
XLogP3.69
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.99
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfonylbutanamide
CID 119956272
(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylpentanamide;hydrochloride
CID 119700071
(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide;hydrochloride
CID 119276811
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
(2S)-2-amino-N-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119337943
ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
CID 104907269
(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
CID 61179133
N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
CID 119278734
(2S)-2-amino-4-methylsulfanyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide;hydrochloride
CID 119311507
(2S)-2-amino-N-(4-fluoro-3-methylphenyl)-4-methylsulfanylbutanamide
CID 55119461
(2S)-2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide
CID 61179063

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119276819) is (2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1ccc(Sc2nc(C)cc(C)n2)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is CXLJGDRCQFYORG-RSAXXLAASA-N. The full InChI is InChI=1S/C17H22N4OS2.ClH/c1-11-10-12(2)20-17(19-11)24-14-6-4-13(5-7-14)21-16(22)15(18)8-9-23-3;/h4-7,10,15H,8-9,18H2,1-3H3,(H,21,22);1H/t15-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 398.99 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119276819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).