(2S)-2-[(2R)-2-ethylthiomorpholin-4-yl]butanoic acid

C10H19NO2S — CID 124574860

IUPAC(2S)-2-[(2R)-2-ethylthiomorpholin-4-yl]butanoic acid
SMILESCC[C@@H]1CN([C@@H](CC)C(=O)O)CCS1
InChIInChI=1S/C10H19NO2S/c1-3-8-7-11(5-6-14-8)9(4-2)10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)/t8-,9+/m1/s1
InChIKeyKGVZXFTYNAAENY-BDAKNGLRSA-N
MW217.33 g/mol
LogP1.68
Rot. Bonds4

About (2S)-2-[(2R)-2-ethylthiomorpholin-4-yl]butanoic acid

(2S)-2-[(2R)-2-ethylthiomorpholin-4-yl]butanoic acid (PubChem CID 124574860) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is (2S)-2-[(2R)-2-ethylthiomorpholin-4-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R)-2-ethylthiomorpholin-4-yl]butanoic acid
PubChem CID124574860
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name(2S)-2-[(2R)-2-ethylthiomorpholin-4-yl]butanoic acid
SMILESCC[C@@H]1CN([C@@H](CC)C(=O)O)CCS1
InChIInChI=1S/C10H19NO2S/c1-3-8-7-11(5-6-14-8)9(4-2)10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)/t8-,9+/m1/s1
InChIKeyKGVZXFTYNAAENY-BDAKNGLRSA-N
XLogP1.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-ethylthiomorpholin-4-yl)but-3-enoic acid
CID 154725678
3-(2-ethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid
CID 114899063
(2R)-2-[(3R,4S)-3-ethyl-4-hydroxypiperidin-1-yl]butanoic acid
CID 129445747
1-(2-ethylthiomorpholin-4-yl)ethanone
CID 115661648
(2S)-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]butanoic acid
CID 129413724
2-(3-methylpiperidin-1-yl)butanoic acid
CID 43235109
(2S)-2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 129494733
2-ethylthiomorpholine-4-sulfinic acid
CID 89262146
2-(azocan-1-yl)butanoic acid
CID 43808973
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoic acid
CID 115314252
(2R)-2-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]butanoic acid
CID 129401528
(2S,3R)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]-3-hydroxybutanoic acid
CID 104966637

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2-ethylthiomorpholin-4-yl]butanoic acid?
The IUPAC name of (2S)-2-[(2R)-2-ethylthiomorpholin-4-yl]butanoic acid (CID 124574860) is (2S)-2-[(2R)-2-ethylthiomorpholin-4-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[(2R)-2-ethylthiomorpholin-4-yl]butanoic acid?
The canonical SMILES for (2S)-2-[(2R)-2-ethylthiomorpholin-4-yl]butanoic acid is CC[C@@H]1CN([C@@H](CC)C(=O)O)CCS1.
What is the InChIKey of (2S)-2-[(2R)-2-ethylthiomorpholin-4-yl]butanoic acid?
The InChIKey is KGVZXFTYNAAENY-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-3-8-7-11(5-6-14-8)9(4-2)10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)/t8-,9+/m1/s1.
What are the key properties of (2S)-2-[(2R)-2-ethylthiomorpholin-4-yl]butanoic acid?
(2S)-2-[(2R)-2-ethylthiomorpholin-4-yl]butanoic acid has a molecular weight of 217.33 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-2-ethylthiomorpholin-4-yl]butanoic acid is sourced from PubChem (CID 124574860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).