3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride

C16H26ClN3O2S — CID 119269046

IUPAC3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride
SMILESCCN(CC)C(=O)c1cccc(NC(=O)[C@@H](N)CCSC)c1.Cl
InChIInChI=1S/C16H25N3O2S.ClH/c1-4-19(5-2)16(21)12-7-6-8-13(11-12)18-15(20)14(17)9-10-22-3;/h6-8,11,14H,4-5,9-10,17H2,1-3H3,(H,18,20);1H/t14-;/m0./s1
InChIKeyLEKDEHQKSZKXQA-UQKRIMTDSA-N
MW359.92 g/mol
LogP2.61
Rot. Bonds8

About 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride

3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride (PubChem CID 119269046) has the molecular formula C16H26ClN3O2S and a molecular weight of 359.92 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride
PubChem CID119269046
Molecular FormulaC16H26ClN3O2S
Molecular Weight359.92 g/mol
Exact Mass359.14
IUPAC Name3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride
SMILESCCN(CC)C(=O)c1cccc(NC(=O)[C@@H](N)CCSC)c1.Cl
InChIInChI=1S/C16H25N3O2S.ClH/c1-4-19(5-2)16(21)12-7-6-8-13(11-12)18-15(20)14(17)9-10-22-3;/h6-8,11,14H,4-5,9-10,17H2,1-3H3,(H,18,20);1H/t14-;/m0./s1
InChIKeyLEKDEHQKSZKXQA-UQKRIMTDSA-N
XLogP2.61
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.92
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
CID 119262966
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-methyl-N-phenylbenzamide;hydrochloride
CID 119284401
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride
CID 119266102
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propylbenzamide
CID 104907128
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-N,N-diethylbenzamide
CID 119685445
(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
CID 119269841
(2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride
CID 119316029
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119280795
(2S)-2-amino-4-methylsulfanyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]butanamide
CID 119309634
(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide
CID 119300627
(2R)-2-amino-4-methylsulfanyl-N-(3-sulfamoylphenyl)butanamide
CID 104906786

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride?
The IUPAC name of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride (CID 119269046) is 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride.
What is the SMILES notation for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride?
The canonical SMILES for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride is CCN(CC)C(=O)c1cccc(NC(=O)[C@@H](N)CCSC)c1.Cl.
What is the InChIKey of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride?
The InChIKey is LEKDEHQKSZKXQA-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H25N3O2S.ClH/c1-4-19(5-2)16(21)12-7-6-8-13(11-12)18-15(20)14(17)9-10-22-3;/h6-8,11,14H,4-5,9-10,17H2,1-3H3,(H,18,20);1H/t14-;/m0./s1.
What are the key properties of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride?
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride has a molecular weight of 359.92 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride is sourced from PubChem (CID 119269046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).