(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-ethoxypropanoic acid

C11H18O6S — CID 18655180

IUPAC(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-ethoxypropanoic acid
SMILESCCOC[C@H](OC(=O)[C@H](C)CSC(C)=O)C(=O)O
InChIInChI=1S/C11H18O6S/c1-4-16-5-9(10(13)14)17-11(15)7(2)6-18-8(3)12/h7,9H,4-6H2,1-3H3,(H,13,14)/t7-,9+/m1/s1
InChIKeyFHMWDXDEIDUTAY-APPZFPTMSA-N
MW278.33 g/mol
LogP0.94
Rot. Bonds8

About (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-ethoxypropanoic acid

(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-ethoxypropanoic acid (PubChem CID 18655180) has the molecular formula C11H18O6S and a molecular weight of 278.33 g/mol. Its IUPAC name is (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-ethoxypropanoic acid
PubChem CID18655180
Molecular FormulaC11H18O6S
Molecular Weight278.33 g/mol
Exact Mass278.08
IUPAC Name(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-ethoxypropanoic acid
SMILESCCOC[C@H](OC(=O)[C@H](C)CSC(C)=O)C(=O)O
InChIInChI=1S/C11H18O6S/c1-4-16-5-9(10(13)14)17-11(15)7(2)6-18-8(3)12/h7,9H,4-6H2,1-3H3,(H,13,14)/t7-,9+/m1/s1
InChIKeyFHMWDXDEIDUTAY-APPZFPTMSA-N
XLogP0.94
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-ethoxypropanoic acid?
The IUPAC name of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-ethoxypropanoic acid (CID 18655180) is (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-ethoxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-ethoxypropanoic acid?
The canonical SMILES for (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-ethoxypropanoic acid is CCOC[C@H](OC(=O)[C@H](C)CSC(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-ethoxypropanoic acid?
The InChIKey is FHMWDXDEIDUTAY-APPZFPTMSA-N. The full InChI is InChI=1S/C11H18O6S/c1-4-16-5-9(10(13)14)17-11(15)7(2)6-18-8(3)12/h7,9H,4-6H2,1-3H3,(H,13,14)/t7-,9+/m1/s1.
What are the key properties of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-ethoxypropanoic acid?
(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-ethoxypropanoic acid has a molecular weight of 278.33 g/mol, XLogP of 0.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-ethoxypropanoic acid is sourced from PubChem (CID 18655180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).