(2S)-2-amino-N-[1-(2,3-dimethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride

C15H25ClN2OS — CID 119327098

IUPAC(2S)-2-amino-N-[1-(2,3-dimethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NC(C)c1cccc(C)c1C.Cl
InChIInChI=1S/C15H24N2OS.ClH/c1-10-6-5-7-13(11(10)2)12(3)17-15(18)14(16)8-9-19-4;/h5-7,12,14H,8-9,16H2,1-4H3,(H,17,18);1H/t12?,14-;/m0./s1
InChIKeyDCUWVJFIYUXUAW-KQYRMMKASA-N
MW316.90 g/mol
LogP2.98
Rot. Bonds6

About (2S)-2-amino-N-[1-(2,3-dimethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[1-(2,3-dimethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119327098) has the molecular formula C15H25ClN2OS and a molecular weight of 316.90 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(2,3-dimethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(2,3-dimethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119327098
Molecular FormulaC15H25ClN2OS
Molecular Weight316.90 g/mol
Exact Mass316.14
IUPAC Name(2S)-2-amino-N-[1-(2,3-dimethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NC(C)c1cccc(C)c1C.Cl
InChIInChI=1S/C15H24N2OS.ClH/c1-10-6-5-7-13(11(10)2)12(3)17-15(18)14(16)8-9-19-4;/h5-7,12,14H,8-9,16H2,1-4H3,(H,17,18);1H/t12?,14-;/m0./s1
InChIKeyDCUWVJFIYUXUAW-KQYRMMKASA-N
XLogP2.98
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.90
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanylbutanamide
CID 104908821
(2S)-2-amino-N-[1-(2,5-dimethylphenyl)ethyl]-4-methylsulfanylbutanamide
CID 61180108
(2R)-2-amino-4-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide
CID 104907286
(2S)-2-amino-N-[1-(2,3-dimethylphenyl)ethyl]-3,3-dimethylbutanamide
CID 119789746
(2S)-2-amino-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119269302
2-amino-4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)butanamide;hydrochloride
CID 119269340
(2R)-2-amino-4-methylsulfanyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide
CID 104907254
2-amino-N-[1-(2-methylphenyl)ethyl]butanediamide
CID 61259896
2-amino-4-methoxy-N-[(1R)-1-(2-methylphenyl)ethyl]butanamide
CID 81380450
(2R)-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 94521564
(2S)-2-amino-4-methylsulfanyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide
CID 81405060
3-amino-N-[1-(2,3-dimethylphenyl)ethyl]propanamide
CID 83629596

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(2,3-dimethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[1-(2,3-dimethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119327098) is (2S)-2-amino-N-[1-(2,3-dimethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[1-(2,3-dimethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[1-(2,3-dimethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)NC(C)c1cccc(C)c1C.Cl.
What is the InChIKey of (2S)-2-amino-N-[1-(2,3-dimethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is DCUWVJFIYUXUAW-KQYRMMKASA-N. The full InChI is InChI=1S/C15H24N2OS.ClH/c1-10-6-5-7-13(11(10)2)12(3)17-15(18)14(16)8-9-19-4;/h5-7,12,14H,8-9,16H2,1-4H3,(H,17,18);1H/t12?,14-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[1-(2,3-dimethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[1-(2,3-dimethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 316.90 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(2,3-dimethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119327098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).