(2S)-2-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride

C14H23ClN2O3S — CID 119301215

IUPAC(2S)-2-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride
SMILESCOc1ccc(CN(C)C(=O)[C@@H](N)CCSC)cc1O.Cl
InChIInChI=1S/C14H22N2O3S.ClH/c1-16(14(18)11(15)6-7-20-3)9-10-4-5-13(19-2)12(17)8-10;/h4-5,8,11,17H,6-7,9,15H2,1-3H3;1H/t11-;/m0./s1
InChIKeyWNNMXXOPIMYFEB-MERQFXBCSA-N
MW334.87 g/mol
LogP1.86
Rot. Bonds7

About (2S)-2-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119301215) has the molecular formula C14H23ClN2O3S and a molecular weight of 334.87 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119301215
Molecular FormulaC14H23ClN2O3S
Molecular Weight334.87 g/mol
Exact Mass334.11
IUPAC Name(2S)-2-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride
SMILESCOc1ccc(CN(C)C(=O)[C@@H](N)CCSC)cc1O.Cl
InChIInChI=1S/C14H22N2O3S.ClH/c1-16(14(18)11(15)6-7-20-3)9-10-4-5-13(19-2)12(17)8-10;/h4-5,8,11,17H,6-7,9,15H2,1-3H3;1H/t11-;/m0./s1
InChIKeyWNNMXXOPIMYFEB-MERQFXBCSA-N
XLogP1.86
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-methyl-N-[(3-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 61165636
(2S)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbutanamide
CID 79024662
2-amino-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanediamide
CID 60937652
3-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119301207
(2S)-2-amino-N-[(4-methoxy-3-methylphenyl)methyl]-N,4-dimethylpentanamide;hydrochloride
CID 119766961
(2R)-2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119309860
2-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbutanamide
CID 54939409
4-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-3-methoxy-N-methylbutanamide
CID 120589966
(2R)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 79012977
(2R)-2-amino-N-methyl-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide
CID 104906974
N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-2-(methylamino)acetamide
CID 119744992
2-amino-N-[(4-methoxyphenyl)methyl]-N-methylpentanamide;hydrochloride
CID 119266470

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride (CID 119301215) is (2S)-2-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride is COc1ccc(CN(C)C(=O)[C@@H](N)CCSC)cc1O.Cl.
What is the InChIKey of (2S)-2-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is WNNMXXOPIMYFEB-MERQFXBCSA-N. The full InChI is InChI=1S/C14H22N2O3S.ClH/c1-16(14(18)11(15)6-7-20-3)9-10-4-5-13(19-2)12(17)8-10;/h4-5,8,11,17H,6-7,9,15H2,1-3H3;1H/t11-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 334.87 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119301215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).