(2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid

C6H10O4S — CID 88779681

IUPAC(2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid
SMILESC[C@H](CSCC(=O)O)C(=O)O
InChIInChI=1S/C6H10O4S/c1-4(6(9)10)2-11-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1
InChIKeyCEUSXEBEKZCYSJ-SCSAIBSYSA-N
MW178.21 g/mol
LogP0.52
Rot. Bonds5

About (2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid

(2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid (PubChem CID 88779681) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is (2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid
PubChem CID88779681
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name(2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid
SMILESC[C@H](CSCC(=O)O)C(=O)O
InChIInChI=1S/C6H10O4S/c1-4(6(9)10)2-11-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1
InChIKeyCEUSXEBEKZCYSJ-SCSAIBSYSA-N
XLogP0.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-bromoprop-2-enylsulfanyl)-2-methylpropanoic acid
CID 64915517
2-(2-aminopropylsulfanyl)acetic acid
CID 66217411
2-[3-(carboxymethylsulfanyl)-2-hydroxypropyl]sulfanylacetic acid
CID 71360068
(2R)-3-butylsulfanyl-2-methylpropanoic acid
CID 159374955
3-(ethoxymethylsulfanyl)-2-methylpropanoic acid
CID 65364497
(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;azane;hydrate
CID 71539035
2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 64915687
2-methyl-3-[2-oxo-2-[(2-phenylacetyl)amino]ethyl]sulfanylpropanoic acid
CID 64914908
3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid
CID 64914311
3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid
CID 114524661
2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propanoic acid
CID 64916286
3-[(1-hydroxycyclopentyl)methylsulfanyl]-2-methylpropanoic acid
CID 65210859

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of (2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid (CID 88779681) is (2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid is C[C@H](CSCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid?
The InChIKey is CEUSXEBEKZCYSJ-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H10O4S/c1-4(6(9)10)2-11-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1.
What are the key properties of (2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid?
(2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid has a molecular weight of 178.21 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 88779681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).