(2R)-2-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-methylsulfanylbutanamide

C12H25N3OS — CID 104908284

IUPAC(2R)-2-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](N)C(=O)NCC1CCCN(C)C1
InChIInChI=1S/C12H25N3OS/c1-15-6-3-4-10(9-15)8-14-12(16)11(13)5-7-17-2/h10-11H,3-9,13H2,1-2H3,(H,14,16)/t10?,11-/m1/s1
InChIKeyVOHQSUCXOTXTSY-RRKGBCIJSA-N
MW259.42 g/mol
LogP0.52
Rot. Bonds6

About (2R)-2-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-methylsulfanylbutanamide

(2R)-2-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-methylsulfanylbutanamide (PubChem CID 104908284) has the molecular formula C12H25N3OS and a molecular weight of 259.42 g/mol. Its IUPAC name is (2R)-2-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-methylsulfanylbutanamide
PubChem CID104908284
Molecular FormulaC12H25N3OS
Molecular Weight259.42 g/mol
Exact Mass259.17
IUPAC Name(2R)-2-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](N)C(=O)NCC1CCCN(C)C1
InChIInChI=1S/C12H25N3OS/c1-15-6-3-4-10(9-15)8-14-12(16)11(13)5-7-17-2/h10-11H,3-9,13H2,1-2H3,(H,14,16)/t10?,11-/m1/s1
InChIKeyVOHQSUCXOTXTSY-RRKGBCIJSA-N
XLogP0.52
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(cyclobutylmethyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119289805
2-amino-4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]butanamide
CID 62475604
2,2-difluoro-N-[(1-methylpiperidin-3-yl)methyl]acetamide
CID 103515649
(2S)-2-amino-N-(2-cyclohexylethyl)-4-methylsulfanylbutanamide
CID 61178313
(2S)-1-[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid
CID 11876936
(2R)-2-amino-N-(cyclohex-3-en-1-ylmethyl)-4-methylsulfanylbutanamide
CID 104908311
(2R)-2-amino-4-methylsulfanyl-N-(thiolan-2-ylmethyl)butanamide
CID 104908776
(2S)-2-amino-N-[(1-methylpiperidin-3-yl)methyl]-2-phenylacetamide
CID 104897742
3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]-4-oxobutanoic acid
CID 115164613
(2S)-2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 61146973
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
(2S)-2-amino-N-cyclopentyl-4-methylsulfanylbutanamide
CID 22691834

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-methylsulfanylbutanamide (CID 104908284) is (2R)-2-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-methylsulfanylbutanamide is CSCC[C@@H](N)C(=O)NCC1CCCN(C)C1.
What is the InChIKey of (2R)-2-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-methylsulfanylbutanamide?
The InChIKey is VOHQSUCXOTXTSY-RRKGBCIJSA-N. The full InChI is InChI=1S/C12H25N3OS/c1-15-6-3-4-10(9-15)8-14-12(16)11(13)5-7-17-2/h10-11H,3-9,13H2,1-2H3,(H,14,16)/t10?,11-/m1/s1.
What are the key properties of (2R)-2-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-methylsulfanylbutanamide?
(2R)-2-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-methylsulfanylbutanamide has a molecular weight of 259.42 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 104908284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).