(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxybutanedioic acid

C8H12O6S — CID 18655150

IUPAC(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxybutanedioic acid
SMILESC[C@H](CS)C(=O)O[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O6S/c1-4(3-15)8(13)14-5(7(11)12)2-6(9)10/h4-5,15H,2-3H2,1H3,(H,9,10)(H,11,12)/t4-,5+/m1/s1
InChIKeyLIJRRESAHQIXAC-UHNVWZDZSA-N
MW236.24 g/mol
LogP0.02
Rot. Bonds6

About (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxybutanedioic acid

(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxybutanedioic acid (PubChem CID 18655150) has the molecular formula C8H12O6S and a molecular weight of 236.24 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxybutanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxybutanedioic acid
PubChem CID18655150
Molecular FormulaC8H12O6S
Molecular Weight236.24 g/mol
Exact Mass236.04
IUPAC Name(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxybutanedioic acid
SMILESC[C@H](CS)C(=O)O[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O6S/c1-4(3-15)8(13)14-5(7(11)12)2-6(9)10/h4-5,15H,2-3H2,1H3,(H,9,10)(H,11,12)/t4-,5+/m1/s1
InChIKeyLIJRRESAHQIXAC-UHNVWZDZSA-N
XLogP0.02
TPSA100.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 54053079
(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 54403281
2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 88136680
2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 88136851
2,3-Bis(2-methylbutoxy)butanedioic acid
CID 18506298
(2S)-3-methoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
CID 18655137
(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propan-2-yloxypropanoic acid
CID 18655139
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
CID 18655151
(2S)-3-(2,2-dimethylpropanoyloxy)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
CID 18655153
(2S)-3-ethoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
CID 18655157
(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxybutanedioic acid
CID 18655193
2-(1-Carboxy-2-methylpropoxy)butanedioic acid
CID 20313422

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxybutanedioic acid?
The IUPAC name of (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxybutanedioic acid (CID 18655150) is (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxybutanedioic acid.
What is the SMILES notation for (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxybutanedioic acid?
The canonical SMILES for (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxybutanedioic acid is C[C@H](CS)C(=O)O[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxybutanedioic acid?
The InChIKey is LIJRRESAHQIXAC-UHNVWZDZSA-N. The full InChI is InChI=1S/C8H12O6S/c1-4(3-15)8(13)14-5(7(11)12)2-6(9)10/h4-5,15H,2-3H2,1H3,(H,9,10)(H,11,12)/t4-,5+/m1/s1.
What are the key properties of (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxybutanedioic acid?
(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxybutanedioic acid has a molecular weight of 236.24 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxybutanedioic acid is sourced from PubChem (CID 18655150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).