2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid

C9H18O4S — CID 66103885

IUPAC2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid
SMILESCCOC(CSCC(C)CO)C(=O)O
InChIInChI=1S/C9H18O4S/c1-3-13-8(9(11)12)6-14-5-7(2)4-10/h7-8,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyNANIHAVDFSPCSV-UHFFFAOYSA-N
MW222.31 g/mol
LogP0.84
Rot. Bonds8

About 2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid

2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid (PubChem CID 66103885) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid
PubChem CID66103885
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid
SMILESCCOC(CSCC(C)CO)C(=O)O
InChIInChI=1S/C9H18O4S/c1-3-13-8(9(11)12)6-14-5-7(2)4-10/h7-8,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyNANIHAVDFSPCSV-UHFFFAOYSA-N
XLogP0.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-Carboxy-2-(methylthio)ethyl (2S)-3-mercapto-2-methylpropanoic acid
CID 132282
(2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-pentan-3-ylsulfanylpropanoic acid
CID 9971703
(2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propan-2-ylsulfanylpropanoic acid
CID 10106997
(2R)-3-cyclopentylsulfanyl-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
CID 10334542
Propan-2-yl 2-hydroxy-4-(methylsulfanyl)butanoate
CID 10130325
(2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid
CID 18655130
(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid
CID 18655163
2-[(2R)-2-methyl-3-sulfanylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid
CID 88136255
2-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid
CID 88137077
Methyl 4-butylsulfanyl-2-hydroxybutanoate
CID 154647598
2-Methylpropyl 2-hydroxy-4-methylsulfanylbutanoate
CID 9794279
Butanoic acid, 2-hydroxy-4-(methylthio)-, 1,1-dimethylethyl ester
CID 10013226

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid?
The IUPAC name of 2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid (CID 66103885) is 2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid?
The canonical SMILES for 2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid is CCOC(CSCC(C)CO)C(=O)O.
What is the InChIKey of 2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid?
The InChIKey is NANIHAVDFSPCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-3-13-8(9(11)12)6-14-5-7(2)4-10/h7-8,10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid?
2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid has a molecular weight of 222.31 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid is sourced from PubChem (CID 66103885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).