3-(2-ethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid

C10H17NO3S — CID 114899063

IUPAC3-(2-ethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid
SMILESCCC1CN(C(=O)C(C)C(=O)O)CCS1
InChIInChI=1S/C10H17NO3S/c1-3-8-6-11(4-5-15-8)9(12)7(2)10(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyZUDQRDWECHZWSM-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.06
Rot. Bonds3

About 3-(2-ethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid

3-(2-ethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid (PubChem CID 114899063) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-(2-ethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-ethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid
PubChem CID114899063
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name3-(2-ethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid
SMILESCCC1CN(C(=O)C(C)C(=O)O)CCS1
InChIInChI=1S/C10H17NO3S/c1-3-8-6-11(4-5-15-8)9(12)7(2)10(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyZUDQRDWECHZWSM-UHFFFAOYSA-N
XLogP1.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethylthiomorpholin-4-yl)ethanone
CID 115661648
(2S)-2-amino-1-(2-ethylthiomorpholin-4-yl)hexan-1-one
CID 103831798
(2S,3R)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]-3-hydroxybutanoic acid
CID 104966637
(2S)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]pentanedioic acid
CID 104874713
3-amino-1-(2-ethylthiomorpholin-4-yl)propan-1-one
CID 115734525
3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114898444
(2S)-2-[(2R)-2-ethylthiomorpholin-4-yl]butanoic acid
CID 124574860
1-(2-ethylthiomorpholin-4-yl)-2-methoxy-2-methylpropan-1-one
CID 103709578
2-methyl-3-(3-methylpyrrolidin-1-yl)-3-oxopropanoic acid
CID 114898189
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109484755
(2-ethylthiomorpholin-4-yl)-piperidin-2-ylmethanone
CID 115734522
2-methyl-3-oxo-3-(3-propylpyrrolidin-1-yl)propanoic acid
CID 114898961

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(2-ethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid (CID 114899063) is 3-(2-ethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-ethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(2-ethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid is CCC1CN(C(=O)C(C)C(=O)O)CCS1.
What is the InChIKey of 3-(2-ethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid?
The InChIKey is ZUDQRDWECHZWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-3-8-6-11(4-5-15-8)9(12)7(2)10(13)14/h7-8H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 3-(2-ethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid?
3-(2-ethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid has a molecular weight of 231.32 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114899063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).