(2S)-2-amino-N-[2-cyclohexyl-2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide;dihydrochloride

C15H33Cl2N3OS — CID 119850474

IUPAC(2S)-2-amino-N-[2-cyclohexyl-2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide;dihydrochloride
SMILESCSCC[C@H](N)C(=O)NCC(C1CCCCC1)N(C)C.Cl.Cl
InChIInChI=1S/C15H31N3OS.2ClH/c1-18(2)14(12-7-5-4-6-8-12)11-17-15(19)13(16)9-10-20-3;;/h12-14H,4-11,16H2,1-3H3,(H,17,19);2*1H/t13-,14?;;/m0../s1
InChIKeyYDSAJZFBMUFDFO-RBUUAABPSA-N
MW374.42 g/mol
LogP2.54
Rot. Bonds8

About (2S)-2-amino-N-[2-cyclohexyl-2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide;dihydrochloride

(2S)-2-amino-N-[2-cyclohexyl-2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide;dihydrochloride (PubChem CID 119850474) has the molecular formula C15H33Cl2N3OS and a molecular weight of 374.42 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-cyclohexyl-2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-cyclohexyl-2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide;dihydrochloride
PubChem CID119850474
Molecular FormulaC15H33Cl2N3OS
Molecular Weight374.42 g/mol
Exact Mass373.17
IUPAC Name(2S)-2-amino-N-[2-cyclohexyl-2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide;dihydrochloride
SMILESCSCC[C@H](N)C(=O)NCC(C1CCCCC1)N(C)C.Cl.Cl
InChIInChI=1S/C15H31N3OS.2ClH/c1-18(2)14(12-7-5-4-6-8-12)11-17-15(19)13(16)9-10-20-3;;/h12-14H,4-11,16H2,1-3H3,(H,17,19);2*1H/t13-,14?;;/m0../s1
InChIKeyYDSAJZFBMUFDFO-RBUUAABPSA-N
XLogP2.54
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[2-cyclohexyl-2-(dimethylamino)ethyl]pentanamide;dihydrochloride
CID 119850478
2-amino-N-[2-cyclopropyl-2-(dimethylamino)ethyl]pentanamide
CID 119859192
(2R)-2-amino-N-[(1R)-1-cyclohexylethyl]-4-methylsulfanylbutanamide
CID 104908828
(2S)-2-amino-N-[(1R)-1-cycloheptylethyl]-4-methylsulfanylbutanamide
CID 81393379
(2S)-2-amino-N-[(1S)-1-cycloheptylethyl]-4-methylsulfanylbutanamide
CID 81391661
(2S)-2-amino-N-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-methylbutanamide
CID 119850509
(2S)-2-amino-N-[2-cyclopropyl-2-(dimethylamino)ethyl]butanamide;dihydrochloride
CID 119859211
(2R)-2-amino-N-cycloheptyl-4-methylsulfanylbutanamide
CID 104906920
(2S)-2-amino-N-cyclopentyl-4-methylsulfanylbutanamide
CID 22691834
(2S)-2-amino-N-(2-cyclohexylethyl)-4-methylsulfanylbutanamide
CID 61178313
(2S)-2-amino-N-[2-(cyclohexylamino)-2-oxoethyl]-4-methylsulfanylbutanamide
CID 119309564
(2S)-2-amino-N-[3-[cyclohexyl(methyl)amino]propyl]-4-methylsulfanylbutanamide
CID 61165155

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-cyclohexyl-2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-cyclohexyl-2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide;dihydrochloride (CID 119850474) is (2S)-2-amino-N-[2-cyclohexyl-2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-cyclohexyl-2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-cyclohexyl-2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide;dihydrochloride is CSCC[C@H](N)C(=O)NCC(C1CCCCC1)N(C)C.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-cyclohexyl-2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide;dihydrochloride?
The InChIKey is YDSAJZFBMUFDFO-RBUUAABPSA-N. The full InChI is InChI=1S/C15H31N3OS.2ClH/c1-18(2)14(12-7-5-4-6-8-12)11-17-15(19)13(16)9-10-20-3;;/h12-14H,4-11,16H2,1-3H3,(H,17,19);2*1H/t13-,14?;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[2-cyclohexyl-2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide;dihydrochloride?
(2S)-2-amino-N-[2-cyclohexyl-2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide;dihydrochloride has a molecular weight of 374.42 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-cyclohexyl-2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide;dihydrochloride is sourced from PubChem (CID 119850474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).