(2S)-2-amino-4-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide;hydrochloride

C15H25ClN2O4S — CID 119272313

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide;hydrochloride
SMILESCOc1cc(CNC(=O)[C@@H](N)CCSC)cc(OC)c1OC.Cl
InChIInChI=1S/C15H24N2O4S.ClH/c1-19-12-7-10(8-13(20-2)14(12)21-3)9-17-15(18)11(16)5-6-22-4;/h7-8,11H,5-6,9,16H2,1-4H3,(H,17,18);1H/t11-;/m0./s1
InChIKeyWAOKTOHEJZMKFH-MERQFXBCSA-N
MW364.90 g/mol
LogP1.83
Rot. Bonds9

About (2S)-2-amino-4-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide;hydrochloride

(2S)-2-amino-4-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide;hydrochloride (PubChem CID 119272313) has the molecular formula C15H25ClN2O4S and a molecular weight of 364.90 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide;hydrochloride
PubChem CID119272313
Molecular FormulaC15H25ClN2O4S
Molecular Weight364.90 g/mol
Exact Mass364.12
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide;hydrochloride
SMILESCOc1cc(CNC(=O)[C@@H](N)CCSC)cc(OC)c1OC.Cl
InChIInChI=1S/C15H24N2O4S.ClH/c1-19-12-7-10(8-13(20-2)14(12)21-3)9-17-15(18)11(16)5-6-22-4;/h7-8,11H,5-6,9,16H2,1-4H3,(H,17,18);1H/t11-;/m0./s1
InChIKeyWAOKTOHEJZMKFH-MERQFXBCSA-N
XLogP1.83
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanamide;hydrochloride
CID 119295088
2-amino-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119272316
(2S)-2-amino-3-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119272311
(2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119337835
(2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 154903506
2-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methoxypropanamide;hydrochloride
CID 120988226
2-amino-2-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide;hydrochloride
CID 119272323
(2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide
CID 23598003
(2R)-2-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119312695
(2S)-2-amino-4-methylsulfanyl-N-[(3-sulfamoylphenyl)methyl]butanamide
CID 61180691
(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119320121
(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119320067

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide;hydrochloride (CID 119272313) is (2S)-2-amino-4-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide;hydrochloride is COc1cc(CNC(=O)[C@@H](N)CCSC)cc(OC)c1OC.Cl.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide;hydrochloride?
The InChIKey is WAOKTOHEJZMKFH-MERQFXBCSA-N. The full InChI is InChI=1S/C15H24N2O4S.ClH/c1-19-12-7-10(8-13(20-2)14(12)21-3)9-17-15(18)11(16)5-6-22-4;/h7-8,11H,5-6,9,16H2,1-4H3,(H,17,18);1H/t11-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide;hydrochloride?
(2S)-2-amino-4-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide;hydrochloride has a molecular weight of 364.90 g/mol, XLogP of 1.83, 9 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-[(3,4,5-trimethoxyphenyl)methyl]butanamide;hydrochloride is sourced from PubChem (CID 119272313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).