(2S)-2-amino-N-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]-3-methylbutanamide

C13H25N3O2S — CID 103885015

IUPAC(2S)-2-amino-N-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]-3-methylbutanamide
SMILESCC1SCCN(C(=O)CNC(=O)[C@@H](N)C(C)C)C1C
InChIInChI=1S/C13H25N3O2S/c1-8(2)12(14)13(18)15-7-11(17)16-5-6-19-10(4)9(16)3/h8-10,12H,5-7,14H2,1-4H3,(H,15,18)/t9?,10?,12-/m0/s1
InChIKeyDYEOUOLNLJXMTI-CBINBANVSA-N
MW287.43 g/mol
LogP0.44
Rot. Bonds4

About (2S)-2-amino-N-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]-3-methylbutanamide (PubChem CID 103885015) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]-3-methylbutanamide
PubChem CID103885015
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name(2S)-2-amino-N-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]-3-methylbutanamide
SMILESCC1SCCN(C(=O)CNC(=O)[C@@H](N)C(C)C)C1C
InChIInChI=1S/C13H25N3O2S/c1-8(2)12(14)13(18)15-7-11(17)16-5-6-19-10(4)9(16)3/h8-10,12H,5-7,14H2,1-4H3,(H,15,18)/t9?,10?,12-/m0/s1
InChIKeyDYEOUOLNLJXMTI-CBINBANVSA-N
XLogP0.44
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-4-methyl-1-thiomorpholin-4-ylpentan-1-one
CID 28787393
(2S)-2-amino-3,3-dimethyl-1-thiomorpholin-4-ylbutan-1-one
CID 61148706
(2S)-2-amino-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 7021818
N-cyclohexyl-2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 3522024
(2S)-2-amino-3-methyl-1-thiomorpholin-4-ylpentan-1-one
CID 61174564
S-[2-[[(2R)-2-acetamido-3-sulfanyl-propanoyl]amino]ethyl] 2-methylpropanethioate
CID 516555
S-[2-[[(2R)-2-acetamido-3-acetylsulfanyl-propanoyl]amino]ethyl] 2-methylpropanethioate
CID 516561
(S)-N-((S)-1-amino-3-methyl-1-oxobutan-2-yl)-2-(2-mercaptoacetamido)-3-methylbutanamide
CID 46882379
3-methyl-4-(2-methylpropyl)-5-oxo-N-propan-2-ylthiomorpholine-3-carboxamide
CID 53383075
S-[[1-(2-amino-2-oxoethyl)-2-oxopiperidin-3-yl]methyl] ethanethioate
CID 12698995
cyclo(L-leucyl-L-methionyl)
CID 14482358
3-methyl-4-(3-methylbutyl)-5-oxo-N-propan-2-ylthiomorpholine-3-carboxamide
CID 53383078

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]-3-methylbutanamide (CID 103885015) is (2S)-2-amino-N-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]-3-methylbutanamide is CC1SCCN(C(=O)CNC(=O)[C@@H](N)C(C)C)C1C.
What is the InChIKey of (2S)-2-amino-N-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]-3-methylbutanamide?
The InChIKey is DYEOUOLNLJXMTI-CBINBANVSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-8(2)12(14)13(18)15-7-11(17)16-5-6-19-10(4)9(16)3/h8-10,12H,5-7,14H2,1-4H3,(H,15,18)/t9?,10?,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]-3-methylbutanamide has a molecular weight of 287.43 g/mol, XLogP of 0.44, 4 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-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 103885015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).