2-(2,2-dimethylthiomorpholin-4-yl)-3-methoxypropanoic acid

C10H19NO3S — CID 103224888

IUPAC2-(2,2-dimethylthiomorpholin-4-yl)-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)N1CCSC(C)(C)C1
InChIInChI=1S/C10H19NO3S/c1-10(2)7-11(4-5-15-10)8(6-14-3)9(12)13/h8H,4-7H2,1-3H3,(H,12,13)
InChIKeyAKZIWJFFPSHYCR-UHFFFAOYSA-N
MW233.33 g/mol
LogP0.91
Rot. Bonds4

About 2-(2,2-dimethylthiomorpholin-4-yl)-3-methoxypropanoic acid

2-(2,2-dimethylthiomorpholin-4-yl)-3-methoxypropanoic acid (PubChem CID 103224888) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 2-(2,2-dimethylthiomorpholin-4-yl)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylthiomorpholin-4-yl)-3-methoxypropanoic acid
PubChem CID103224888
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name2-(2,2-dimethylthiomorpholin-4-yl)-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)N1CCSC(C)(C)C1
InChIInChI=1S/C10H19NO3S/c1-10(2)7-11(4-5-15-10)8(6-14-3)9(12)13/h8H,4-7H2,1-3H3,(H,12,13)
InChIKeyAKZIWJFFPSHYCR-UHFFFAOYSA-N
XLogP0.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-Acetylsulfanyl-2-methylpropanoyl)morpholine-3-carboxylic acid
CID 21162275
4-[3-Acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]morpholine-3-carboxylic acid
CID 21162292
3-Methoxy-2-thiomorpholin-4-ylpropanoic acid
CID 21873279
4-Methylsulfanyl-2-morpholin-4-ylbutanoic acid
CID 60810849
Ethyl 2-thiomorpholin-4-ylpropanoate
CID 61722329
4,6,6-Trimethylthiomorpholine-3-carboxylic acid
CID 118119873
Ethane;4-propylthiomorpholine-3-carboxylic acid
CID 143432534
Propane;4-propylthiomorpholine-3-carboxylic acid
CID 143678103
Ethane;4-propylthiomorpholine-3-carboxylic acid
CID 143767700
Ethane;4,6,6-trimethylthiomorpholine-3-carboxylic acid
CID 144576573
Methyl 3-hydroxy-2-(1-oxo-1,4-thiazinan-4-yl)propanoate
CID 155068044
2-[Methyl(2-methylpropyl)amino]-3-(2-sulfanylethoxy)propanoic acid
CID 156032861

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylthiomorpholin-4-yl)-3-methoxypropanoic acid?
The IUPAC name of 2-(2,2-dimethylthiomorpholin-4-yl)-3-methoxypropanoic acid (CID 103224888) is 2-(2,2-dimethylthiomorpholin-4-yl)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(2,2-dimethylthiomorpholin-4-yl)-3-methoxypropanoic acid?
The canonical SMILES for 2-(2,2-dimethylthiomorpholin-4-yl)-3-methoxypropanoic acid is COCC(C(=O)O)N1CCSC(C)(C)C1.
What is the InChIKey of 2-(2,2-dimethylthiomorpholin-4-yl)-3-methoxypropanoic acid?
The InChIKey is AKZIWJFFPSHYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-10(2)7-11(4-5-15-10)8(6-14-3)9(12)13/h8H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 2-(2,2-dimethylthiomorpholin-4-yl)-3-methoxypropanoic acid?
2-(2,2-dimethylthiomorpholin-4-yl)-3-methoxypropanoic acid has a molecular weight of 233.33 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylthiomorpholin-4-yl)-3-methoxypropanoic acid is sourced from PubChem (CID 103224888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).