3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride

C18H28ClN3O3S — CID 119305129

IUPAC3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCc1cccc(C(=O)NCC2CCCO2)c1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-25-9-7-16(19)18(23)20-11-13-4-2-5-14(10-13)17(22)21-12-15-6-3-8-24-15;/h2,4-5,10,15-16H,3,6-9,11-12,19H2,1H3,(H,20,23)(H,21,22);1H/t15?,16-;/m0./s1
InChIKeyZNSJEBXSGNPKJB-UFUZRDLVSA-N
MW401.96 g/mol
LogP1.71
Rot. Bonds9

About 3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride

3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride (PubChem CID 119305129) has the molecular formula C18H28ClN3O3S and a molecular weight of 401.96 g/mol. Its IUPAC name is 3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
PubChem CID119305129
Molecular FormulaC18H28ClN3O3S
Molecular Weight401.96 g/mol
Exact Mass401.15
IUPAC Name3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCc1cccc(C(=O)NCC2CCCO2)c1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-25-9-7-16(19)18(23)20-11-13-4-2-5-14(10-13)17(22)21-12-15-6-3-8-24-15;/h2,4-5,10,15-16H,3,6-9,11-12,19H2,1H3,(H,20,23)(H,21,22);1H/t15?,16-;/m0./s1
InChIKeyZNSJEBXSGNPKJB-UFUZRDLVSA-N
XLogP1.71
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-aminopentanoylamino)methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
CID 120561368
3-[[[2-methyl-3-(methylamino)propanoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 119751901
3-[[(2-aminoacetyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
CID 119305123
N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 119305197
3-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 110918492
3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 120590388
3-[(1-cyclobutylethylamino)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 75382929
3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
CID 119751896
3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 94816645
3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 94816644
(2S,5R)-5-(aminomethyl)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120790023
3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111144242

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride?
The IUPAC name of 3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride (CID 119305129) is 3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for 3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for 3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride is CSCC[C@H](N)C(=O)NCc1cccc(C(=O)NCC2CCCO2)c1.Cl.
What is the InChIKey of 3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride?
The InChIKey is ZNSJEBXSGNPKJB-UFUZRDLVSA-N. The full InChI is InChI=1S/C18H27N3O3S.ClH/c1-25-9-7-16(19)18(23)20-11-13-4-2-5-14(10-13)17(22)21-12-15-6-3-8-24-15;/h2,4-5,10,15-16H,3,6-9,11-12,19H2,1H3,(H,20,23)(H,21,22);1H/t15?,16-;/m0./s1.
What are the key properties of 3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride?
3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride has a molecular weight of 401.96 g/mol, XLogP of 1.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 119305129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).