(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid

C11H20O5S — CID 18655151

IUPAC(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
SMILESC[C@H](CS)C(=O)O[C@@H](COC(C)(C)C)C(=O)O
InChIInChI=1S/C11H20O5S/c1-7(6-17)10(14)16-8(9(12)13)5-15-11(2,3)4/h7-8,17H,5-6H2,1-4H3,(H,12,13)/t7-,8+/m1/s1
InChIKeyWOERQQCJRVURDE-SFYZADRCSA-N
MW264.34 g/mol
LogP1.36
Rot. Bonds6

About (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid

(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid (PubChem CID 18655151) has the molecular formula C11H20O5S and a molecular weight of 264.34 g/mol. Its IUPAC name is (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
PubChem CID18655151
Molecular FormulaC11H20O5S
Molecular Weight264.34 g/mol
Exact Mass264.10
IUPAC Name(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
SMILESC[C@H](CS)C(=O)O[C@@H](COC(C)(C)C)C(=O)O
InChIInChI=1S/C11H20O5S/c1-7(6-17)10(14)16-8(9(12)13)5-15-11(2,3)4/h7-8,17H,5-6H2,1-4H3,(H,12,13)/t7-,8+/m1/s1
InChIKeyWOERQQCJRVURDE-SFYZADRCSA-N
XLogP1.36
TPSA72.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
The IUPAC name of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid (CID 18655151) is (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid.
What is the SMILES notation for (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
The canonical SMILES for (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid is C[C@H](CS)C(=O)O[C@@H](COC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
The InChIKey is WOERQQCJRVURDE-SFYZADRCSA-N. The full InChI is InChI=1S/C11H20O5S/c1-7(6-17)10(14)16-8(9(12)13)5-15-11(2,3)4/h7-8,17H,5-6H2,1-4H3,(H,12,13)/t7-,8+/m1/s1.
What are the key properties of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid has a molecular weight of 264.34 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid is sourced from PubChem (CID 18655151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).