(2S)-2-amino-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride

C12H25ClN2O2S — CID 119340566

IUPAC(2S)-2-amino-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)N(C)CCOCC1CC1.Cl
InChIInChI=1S/C12H24N2O2S.ClH/c1-14(6-7-16-9-10-3-4-10)12(15)11(13)5-8-17-2;/h10-11H,3-9,13H2,1-2H3;1H/t11-;/m0./s1
InChIKeyCFUBRJSZUYXKQB-MERQFXBCSA-N
MW296.86 g/mol
LogP1.37
Rot. Bonds9

About (2S)-2-amino-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119340566) has the molecular formula C12H25ClN2O2S and a molecular weight of 296.86 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119340566
Molecular FormulaC12H25ClN2O2S
Molecular Weight296.86 g/mol
Exact Mass296.13
IUPAC Name(2S)-2-amino-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)N(C)CCOCC1CC1.Cl
InChIInChI=1S/C12H24N2O2S.ClH/c1-14(6-7-16-9-10-3-4-10)12(15)11(13)5-8-17-2;/h10-11H,3-9,13H2,1-2H3;1H/t11-;/m0./s1
InChIKeyCFUBRJSZUYXKQB-MERQFXBCSA-N
XLogP1.37
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.86
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[2-(cyclopropylmethoxy)ethyl]-N-methylpentanamide
CID 107570144
cyclopropylmethyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909688
(2S)-2-amino-N-methyl-N-(3-methylbutyl)-4-methylsulfanylbutanamide
CID 61165499
2-(aminomethyl)-N-[2-(cyclopropylmethoxy)ethyl]-N,4,4-trimethylpentanamide
CID 107472450
(2S)-2-amino-N-[3-(dimethylamino)propyl]-N-methyl-4-methylsulfanylbutanamide
CID 63693500
(2S)-2-amino-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-2-phenylacetamide
CID 104898158
(2S)-2-amino-N-ethyl-N-methyl-4-methylsulfanylbutanamide
CID 61154496
(2R)-2-amino-N-cyclopropyl-N-(2-methoxyethyl)-4-methylsulfanylbutanamide
CID 104907782
cyclopentylmethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 66322213
(2R)-2-amino-N-(2-hydroxypropyl)-N-methyl-4-methylsulfanylbutanamide
CID 104908350
(2S)-2-amino-N-cyclopentyl-N-methyl-4-methylsulfanylbutanamide
CID 61154669
2-acetamido-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-3-sulfanylpropanamide
CID 107769716

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride (CID 119340566) is (2S)-2-amino-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)N(C)CCOCC1CC1.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is CFUBRJSZUYXKQB-MERQFXBCSA-N. The full InChI is InChI=1S/C12H24N2O2S.ClH/c1-14(6-7-16-9-10-3-4-10)12(15)11(13)5-8-17-2;/h10-11H,3-9,13H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 296.86 g/mol, XLogP of 1.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119340566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).