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

C9H16O5S — CID 18655157

IUPAC(2S)-3-ethoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
SMILESCCOC[C@H](OC(=O)[C@H](C)CS)C(=O)O
InChIInChI=1S/C9H16O5S/c1-3-13-4-7(8(10)11)14-9(12)6(2)5-15/h6-7,15H,3-5H2,1-2H3,(H,10,11)/t6-,7+/m1/s1
InChIKeyTVDVGUKBZDTORH-RQJHMYQMSA-N
MW236.29 g/mol
LogP0.59
Rot. Bonds7

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

(2S)-3-ethoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid (PubChem CID 18655157) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is (2S)-3-ethoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-ethoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
PubChem CID18655157
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name(2S)-3-ethoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
SMILESCCOC[C@H](OC(=O)[C@H](C)CS)C(=O)O
InChIInChI=1S/C9H16O5S/c1-3-13-4-7(8(10)11)14-9(12)6(2)5-15/h6-7,15H,3-5H2,1-2H3,(H,10,11)/t6-,7+/m1/s1
InChIKeyTVDVGUKBZDTORH-RQJHMYQMSA-N
XLogP0.59
TPSA72.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.59
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-ethoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
The IUPAC name of (2S)-3-ethoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid (CID 18655157) is (2S)-3-ethoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid.
What is the SMILES notation for (2S)-3-ethoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
The canonical SMILES for (2S)-3-ethoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid is CCOC[C@H](OC(=O)[C@H](C)CS)C(=O)O.
What is the InChIKey of (2S)-3-ethoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
The InChIKey is TVDVGUKBZDTORH-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H16O5S/c1-3-13-4-7(8(10)11)14-9(12)6(2)5-15/h6-7,15H,3-5H2,1-2H3,(H,10,11)/t6-,7+/m1/s1.
What are the key properties of (2S)-3-ethoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
(2S)-3-ethoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid has a molecular weight of 236.29 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-ethoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid is sourced from PubChem (CID 18655157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).