(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride

C17H29ClN2O3S — CID 119320121

IUPAC(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCOc1ccc(C(C)(C)CNC(=O)[C@@H](N)CCSC)cc1OC.Cl
InChIInChI=1S/C17H28N2O3S.ClH/c1-17(2,11-19-16(20)13(18)8-9-23-5)12-6-7-14(21-3)15(10-12)22-4;/h6-7,10,13H,8-9,11,18H2,1-5H3,(H,19,20);1H/t13-;/m0./s1
InChIKeyQCZPUWAVXWVXTE-ZOWNYOTGSA-N
MW376.95 g/mol
LogP2.60
Rot. Bonds9

About (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119320121) has the molecular formula C17H29ClN2O3S and a molecular weight of 376.95 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119320121
Molecular FormulaC17H29ClN2O3S
Molecular Weight376.95 g/mol
Exact Mass376.16
IUPAC Name(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCOc1ccc(C(C)(C)CNC(=O)[C@@H](N)CCSC)cc1OC.Cl
InChIInChI=1S/C17H28N2O3S.ClH/c1-17(2,11-19-16(20)13(18)8-9-23-5)12-6-7-14(21-3)15(10-12)22-4;/h6-7,10,13H,8-9,11,18H2,1-5H3,(H,19,20);1H/t13-;/m0./s1
InChIKeyQCZPUWAVXWVXTE-ZOWNYOTGSA-N
XLogP2.60
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.95
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[2-methyl-2-(4-methylphenyl)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119318670
(2S)-2-amino-N-[2-(4-chlorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119297358
(2S)-2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119309915
2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120792481
(2S)-2-amino-4-methylsulfanyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanamide;hydrochloride
CID 119295088
(2S)-2-amino-4-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide;hydrochloride
CID 119272313
(2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119337835
(2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119286170
(2S)-2-amino-N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide
CID 119325004
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]urea
CID 113213805
1-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]cyclohexane-1-carboxamide
CID 119320138
2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-phenylpropanamide
CID 120591873

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119320121) is (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride is COc1ccc(C(C)(C)CNC(=O)[C@@H](N)CCSC)cc1OC.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is QCZPUWAVXWVXTE-ZOWNYOTGSA-N. The full InChI is InChI=1S/C17H28N2O3S.ClH/c1-17(2,11-19-16(20)13(18)8-9-23-5)12-6-7-14(21-3)15(10-12)22-4;/h6-7,10,13H,8-9,11,18H2,1-5H3,(H,19,20);1H/t13-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 376.95 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119320121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).