methyl 3-[(2-thiomorpholin-3-ylacetyl)amino]butanoate;hydrochloride

C11H21ClN2O3S — CID 119935716

IUPACmethyl 3-[(2-thiomorpholin-3-ylacetyl)amino]butanoate;hydrochloride
SMILESCOC(=O)CC(C)NC(=O)CC1CSCCN1.Cl
InChIInChI=1S/C11H20N2O3S.ClH/c1-8(5-11(15)16-2)13-10(14)6-9-7-17-4-3-12-9;/h8-9,12H,3-7H2,1-2H3,(H,13,14);1H
InChIKeyANIHTWOQRMKWFX-UHFFFAOYSA-N
MW296.82 g/mol
LogP0.57
Rot. Bonds5

About methyl 3-[(2-thiomorpholin-3-ylacetyl)amino]butanoate;hydrochloride

methyl 3-[(2-thiomorpholin-3-ylacetyl)amino]butanoate;hydrochloride (PubChem CID 119935716) has the molecular formula C11H21ClN2O3S and a molecular weight of 296.82 g/mol. Its IUPAC name is methyl 3-[(2-thiomorpholin-3-ylacetyl)amino]butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(2-thiomorpholin-3-ylacetyl)amino]butanoate;hydrochloride
PubChem CID119935716
Molecular FormulaC11H21ClN2O3S
Molecular Weight296.82 g/mol
Exact Mass296.10
IUPAC Namemethyl 3-[(2-thiomorpholin-3-ylacetyl)amino]butanoate;hydrochloride
SMILESCOC(=O)CC(C)NC(=O)CC1CSCCN1.Cl
InChIInChI=1S/C11H20N2O3S.ClH/c1-8(5-11(15)16-2)13-10(14)6-9-7-17-4-3-12-9;/h8-9,12H,3-7H2,1-2H3,(H,13,14);1H
InChIKeyANIHTWOQRMKWFX-UHFFFAOYSA-N
XLogP0.57
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 2-[(2-thiomorpholin-3-ylacetyl)amino]butanedioate
CID 119938524
N-(5,5-dimethylhexan-2-yl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119939591
N-(1-cyclopropylethyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935575
methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate;hydrochloride
CID 119935714
methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate
CID 119935715
N-(1-hydroxybutan-2-yl)-2-thiomorpholin-3-ylacetamide
CID 66422411
(2R)-3,3-dimethyl-2-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid
CID 113353132
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935675
N,4-dimethyl-2-[(2-thiomorpholin-3-ylacetyl)amino]pentanamide
CID 66420236
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119934993
N-[1-(2-fluorophenyl)propan-2-yl]-2-thiomorpholin-3-ylacetamide
CID 119936755
N-[1-(2-bromophenyl)propan-2-yl]-2-thiomorpholin-3-ylacetamide
CID 119940274

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-thiomorpholin-3-ylacetyl)amino]butanoate;hydrochloride?
The IUPAC name of methyl 3-[(2-thiomorpholin-3-ylacetyl)amino]butanoate;hydrochloride (CID 119935716) is methyl 3-[(2-thiomorpholin-3-ylacetyl)amino]butanoate;hydrochloride.
What is the SMILES notation for methyl 3-[(2-thiomorpholin-3-ylacetyl)amino]butanoate;hydrochloride?
The canonical SMILES for methyl 3-[(2-thiomorpholin-3-ylacetyl)amino]butanoate;hydrochloride is COC(=O)CC(C)NC(=O)CC1CSCCN1.Cl.
What is the InChIKey of methyl 3-[(2-thiomorpholin-3-ylacetyl)amino]butanoate;hydrochloride?
The InChIKey is ANIHTWOQRMKWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S.ClH/c1-8(5-11(15)16-2)13-10(14)6-9-7-17-4-3-12-9;/h8-9,12H,3-7H2,1-2H3,(H,13,14);1H.
What are the key properties of methyl 3-[(2-thiomorpholin-3-ylacetyl)amino]butanoate;hydrochloride?
methyl 3-[(2-thiomorpholin-3-ylacetyl)amino]butanoate;hydrochloride has a molecular weight of 296.82 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-thiomorpholin-3-ylacetyl)amino]butanoate;hydrochloride is sourced from PubChem (CID 119935716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).