(2S)-2-amino-N-(2-methyl-2-morpholin-4-ylpropyl)-4-methylsulfanylbutanamide

C13H27N3O2S — CID 22690027

IUPAC(2S)-2-amino-N-(2-methyl-2-morpholin-4-ylpropyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C13H27N3O2S/c1-13(2,16-5-7-18-8-6-16)10-15-12(17)11(14)4-9-19-3/h11H,4-10,14H2,1-3H3,(H,15,17)/t11-/m0/s1
InChIKeyITKKECBKBGOMBP-NSHDSACASA-N
MW289.45 g/mol
LogP0.29
Rot. Bonds7

About (2S)-2-amino-N-(2-methyl-2-morpholin-4-ylpropyl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-(2-methyl-2-morpholin-4-ylpropyl)-4-methylsulfanylbutanamide (PubChem CID 22690027) has the molecular formula C13H27N3O2S and a molecular weight of 289.45 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-methyl-2-morpholin-4-ylpropyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-methyl-2-morpholin-4-ylpropyl)-4-methylsulfanylbutanamide
PubChem CID22690027
Molecular FormulaC13H27N3O2S
Molecular Weight289.45 g/mol
Exact Mass289.18
IUPAC Name(2S)-2-amino-N-(2-methyl-2-morpholin-4-ylpropyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C13H27N3O2S/c1-13(2,16-5-7-18-8-6-16)10-15-12(17)11(14)4-9-19-3/h11H,4-10,14H2,1-3H3,(H,15,17)/t11-/m0/s1
InChIKeyITKKECBKBGOMBP-NSHDSACASA-N
XLogP0.29
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-methyl-2-morpholin-4-ylpropyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(2-methyl-2-morpholin-4-ylpropyl)-4-methylsulfanylbutanamide (CID 22690027) is (2S)-2-amino-N-(2-methyl-2-morpholin-4-ylpropyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(2-methyl-2-morpholin-4-ylpropyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(2-methyl-2-morpholin-4-ylpropyl)-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCC(C)(C)N1CCOCC1.
What is the InChIKey of (2S)-2-amino-N-(2-methyl-2-morpholin-4-ylpropyl)-4-methylsulfanylbutanamide?
The InChIKey is ITKKECBKBGOMBP-NSHDSACASA-N. The full InChI is InChI=1S/C13H27N3O2S/c1-13(2,16-5-7-18-8-6-16)10-15-12(17)11(14)4-9-19-3/h11H,4-10,14H2,1-3H3,(H,15,17)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2-methyl-2-morpholin-4-ylpropyl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(2-methyl-2-morpholin-4-ylpropyl)-4-methylsulfanylbutanamide has a molecular weight of 289.45 g/mol, XLogP of 0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2-methyl-2-morpholin-4-ylpropyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 22690027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).