4-[(2S)-2-propan-2-ylthiomorpholin-4-yl]butanoic acid

C11H21NO2S — CID 124607987

IUPAC4-[(2S)-2-propan-2-ylthiomorpholin-4-yl]butanoic acid
SMILESCC(C)[C@H]1CN(CCCC(=O)O)CCS1
InChIInChI=1S/C11H21NO2S/c1-9(2)10-8-12(6-7-15-10)5-3-4-11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)/t10-/m1/s1
InChIKeyVRRBDSPXSJUKDU-SNVBAGLBSA-N
MW231.36 g/mol
LogP1.92
Rot. Bonds5

About 4-[(2S)-2-propan-2-ylthiomorpholin-4-yl]butanoic acid

4-[(2S)-2-propan-2-ylthiomorpholin-4-yl]butanoic acid (PubChem CID 124607987) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 4-[(2S)-2-propan-2-ylthiomorpholin-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2S)-2-propan-2-ylthiomorpholin-4-yl]butanoic acid
PubChem CID124607987
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name4-[(2S)-2-propan-2-ylthiomorpholin-4-yl]butanoic acid
SMILESCC(C)[C@H]1CN(CCCC(=O)O)CCS1
InChIInChI=1S/C11H21NO2S/c1-9(2)10-8-12(6-7-15-10)5-3-4-11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)/t10-/m1/s1
InChIKeyVRRBDSPXSJUKDU-SNVBAGLBSA-N
XLogP1.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-propan-2-ylthiomorpholin-4-yl)ethoxy]ethanol
CID 111490067
4-(3-propan-2-ylazetidin-1-yl)butanoic acid
CID 79687036
4-(3,4-dimethylpiperidin-1-yl)butanoic acid
CID 115873359
4-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoic acid
CID 119139664
4-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]butanoic acid
CID 124567316
4-(3-aminopyrrolidin-1-yl)butanoic acid
CID 62069212
4-(3-methoxypyrrolidin-1-yl)butanoic acid
CID 103535134
4-(3,4-dihydroxypyrrolidin-1-yl)butanoic acid
CID 106670158
methyl 4-[(2R)-2-propan-2-ylthiomorpholin-4-yl]sulfonylbutanoate
CID 124886387
4-[4-(2-carboxyethyl)piperazin-1-yl]butanoic acid
CID 82323105
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butanoic acid
CID 27351748
2-propan-2-ylthiomorpholine-4-sulfonyl chloride
CID 165491191

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-propan-2-ylthiomorpholin-4-yl]butanoic acid?
The IUPAC name of 4-[(2S)-2-propan-2-ylthiomorpholin-4-yl]butanoic acid (CID 124607987) is 4-[(2S)-2-propan-2-ylthiomorpholin-4-yl]butanoic acid.
What is the SMILES notation for 4-[(2S)-2-propan-2-ylthiomorpholin-4-yl]butanoic acid?
The canonical SMILES for 4-[(2S)-2-propan-2-ylthiomorpholin-4-yl]butanoic acid is CC(C)[C@H]1CN(CCCC(=O)O)CCS1.
What is the InChIKey of 4-[(2S)-2-propan-2-ylthiomorpholin-4-yl]butanoic acid?
The InChIKey is VRRBDSPXSJUKDU-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-9(2)10-8-12(6-7-15-10)5-3-4-11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)/t10-/m1/s1.
What are the key properties of 4-[(2S)-2-propan-2-ylthiomorpholin-4-yl]butanoic acid?
4-[(2S)-2-propan-2-ylthiomorpholin-4-yl]butanoic acid has a molecular weight of 231.36 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-propan-2-ylthiomorpholin-4-yl]butanoic acid is sourced from PubChem (CID 124607987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).