3-methyl-3-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid

C11H20N2O3S — CID 66420329

IUPAC3-methyl-3-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)CC1CSCCN1
InChIInChI=1S/C11H20N2O3S/c1-11(2,6-10(15)16)13-9(14)5-8-7-17-4-3-12-8/h8,12H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyYKILBYWXRLQZEO-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.45
Rot. Bonds5

About 3-methyl-3-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid

3-methyl-3-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid (PubChem CID 66420329) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-methyl-3-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid
PubChem CID66420329
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name3-methyl-3-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)CC1CSCCN1
InChIInChI=1S/C11H20N2O3S/c1-11(2,6-10(15)16)13-9(14)5-8-7-17-4-3-12-8/h8,12H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyYKILBYWXRLQZEO-UHFFFAOYSA-N
XLogP0.45
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-thiomorpholin-3-ylacetamide
CID 114155796
N-(2,2-dimethylpropyl)-2-thiomorpholin-3-ylacetamide
CID 66422271
ethyl 2-methyl-2-[(2-thiomorpholin-3-ylacetyl)amino]propanoate;hydrochloride
CID 119938665
N-[2-(tert-butylamino)-2-oxoethyl]-2-thiomorpholin-3-ylacetamide
CID 66423008
(2R)-3,3-dimethyl-2-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid
CID 113353132
2-hydroxy-2-methyl-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoic acid
CID 66420533
2-phenyl-2-[(2-thiomorpholin-3-ylacetyl)amino]propanamide
CID 119938213
N-(2-hydroxy-2-methylbutyl)-2-thiomorpholin-3-ylacetamide
CID 66421910
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-yl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119942290
N-cyclopropyl-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935015
N-(2,2-diethylbutyl)-2-thiomorpholin-3-ylacetamide
CID 119940576
N,2,2-trimethyl-3-[(2-thiomorpholin-3-ylacetyl)amino]propanamide
CID 114167326

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid?
The IUPAC name of 3-methyl-3-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid (CID 66420329) is 3-methyl-3-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid is CC(C)(CC(=O)O)NC(=O)CC1CSCCN1.
What is the InChIKey of 3-methyl-3-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid?
The InChIKey is YKILBYWXRLQZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-11(2,6-10(15)16)13-9(14)5-8-7-17-4-3-12-8/h8,12H,3-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-methyl-3-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid?
3-methyl-3-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid has a molecular weight of 260.36 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid is sourced from PubChem (CID 66420329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).