(2S)-3-(2,2-dimethylpropanoyloxy)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid

C12H20O6S — CID 18655153

IUPAC(2S)-3-(2,2-dimethylpropanoyloxy)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
SMILESC[C@H](CS)C(=O)O[C@@H](COC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C12H20O6S/c1-7(6-19)10(15)18-8(9(13)14)5-17-11(16)12(2,3)4/h7-8,19H,5-6H2,1-4H3,(H,13,14)/t7-,8+/m1/s1
InChIKeyICSRDDYAIXYFTG-SFYZADRCSA-N
MW292.35 g/mol
LogP1.14
Rot. Bonds6

About (2S)-3-(2,2-dimethylpropanoyloxy)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid

(2S)-3-(2,2-dimethylpropanoyloxy)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid (PubChem CID 18655153) has the molecular formula C12H20O6S and a molecular weight of 292.35 g/mol. Its IUPAC name is (2S)-3-(2,2-dimethylpropanoyloxy)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-(2,2-dimethylpropanoyloxy)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
PubChem CID18655153
Molecular FormulaC12H20O6S
Molecular Weight292.35 g/mol
Exact Mass292.10
IUPAC Name(2S)-3-(2,2-dimethylpropanoyloxy)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
SMILESC[C@H](CS)C(=O)O[C@@H](COC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C12H20O6S/c1-7(6-19)10(15)18-8(9(13)14)5-17-11(16)12(2,3)4/h7-8,19H,5-6H2,1-4H3,(H,13,14)/t7-,8+/m1/s1
InChIKeyICSRDDYAIXYFTG-SFYZADRCSA-N
XLogP1.14
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxybutanedioic acid
CID 18655150
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
CID 18655151
(2S)-3-ethoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
CID 18655157
(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 18655174
(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-yloxypropanoic acid
CID 18655176
(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2-dimethylpropanoyloxy)propanoic acid
CID 18655178
(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-ethoxypropanoic acid
CID 18655180
(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-hydroxypropanoic acid
CID 18655182
(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methoxypropanoic acid
CID 18655229
(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-propan-2-yloxybutanoic acid
CID 54338805

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,2-dimethylpropanoyloxy)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
The IUPAC name of (2S)-3-(2,2-dimethylpropanoyloxy)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid (CID 18655153) is (2S)-3-(2,2-dimethylpropanoyloxy)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid.
What is the SMILES notation for (2S)-3-(2,2-dimethylpropanoyloxy)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
The canonical SMILES for (2S)-3-(2,2-dimethylpropanoyloxy)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid is C[C@H](CS)C(=O)O[C@@H](COC(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-3-(2,2-dimethylpropanoyloxy)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
The InChIKey is ICSRDDYAIXYFTG-SFYZADRCSA-N. The full InChI is InChI=1S/C12H20O6S/c1-7(6-19)10(15)18-8(9(13)14)5-17-11(16)12(2,3)4/h7-8,19H,5-6H2,1-4H3,(H,13,14)/t7-,8+/m1/s1.
What are the key properties of (2S)-3-(2,2-dimethylpropanoyloxy)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
(2S)-3-(2,2-dimethylpropanoyloxy)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid has a molecular weight of 292.35 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,2-dimethylpropanoyloxy)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid is sourced from PubChem (CID 18655153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).