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

C13H24N2O3S — CID 115430291

IUPAC2-ethyl-2-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)CC1CSCCN1)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-3-13(4-2,12(17)18)9-15-11(16)7-10-8-19-6-5-14-10/h10,14H,3-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyCGJQWGVZFNHUCZ-UHFFFAOYSA-N
MW288.41 g/mol
LogP1.09
Rot. Bonds7

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

2-ethyl-2-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]butanoic acid (PubChem CID 115430291) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 2-ethyl-2-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]butanoic acid
PubChem CID115430291
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name2-ethyl-2-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)CC1CSCCN1)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-3-13(4-2,12(17)18)9-15-11(16)7-10-8-19-6-5-14-10/h10,14H,3-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyCGJQWGVZFNHUCZ-UHFFFAOYSA-N
XLogP1.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-diethylbutyl)-2-thiomorpholin-3-ylacetamide
CID 119940576
2-hydroxy-2-methyl-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoic acid
CID 66420533
N-(2-hydroxy-2-methylbutyl)-2-thiomorpholin-3-ylacetamide
CID 66421910
N-(2,2-dimethylpropyl)-2-thiomorpholin-3-ylacetamide
CID 66422271
N,2,2-trimethyl-3-[(2-thiomorpholin-3-ylacetyl)amino]propanamide
CID 114167326
N-(2,2-difluoro-3-hydroxypropyl)-2-thiomorpholin-3-ylacetamide
CID 106176913
N-prop-2-ynyl-2-thiomorpholin-3-ylacetamide
CID 66421607
N-[2-(tert-butylamino)-2-oxoethyl]-2-thiomorpholin-3-ylacetamide
CID 66423008
N-[(1-propylcyclobutyl)methyl]-2-thiomorpholin-3-ylacetamide
CID 119940566
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-thiomorpholin-3-ylacetamide
CID 114163723
N-(2,2-dimethyl-3-phenylpropyl)-2-thiomorpholin-3-ylacetamide
CID 119939505
N-(2-ethylsulfinylethyl)-2-thiomorpholin-3-ylacetamide
CID 115746776

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]butanoic acid (CID 115430291) is 2-ethyl-2-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]butanoic acid is CCC(CC)(CNC(=O)CC1CSCCN1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]butanoic acid?
The InChIKey is CGJQWGVZFNHUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-3-13(4-2,12(17)18)9-15-11(16)7-10-8-19-6-5-14-10/h10,14H,3-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-ethyl-2-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]butanoic acid?
2-ethyl-2-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]butanoic acid has a molecular weight of 288.41 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]butanoic acid is sourced from PubChem (CID 115430291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).