(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-ylsulfanylpropanoic acid

C12H20O5S2 — CID 10447999

IUPAC(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-ylsulfanylpropanoic acid
SMILESCC(=O)SC[C@@H](C)C(=O)O[C@@H](CSC(C)C)C(=O)O
InChIInChI=1S/C12H20O5S2/c1-7(2)18-6-10(11(14)15)17-12(16)8(3)5-19-9(4)13/h7-8,10H,5-6H2,1-4H3,(H,14,15)/t8-,10+/m1/s1
InChIKeyQHPQTWJEHHBCIA-SCZZXKLOSA-N
MW308.42 g/mol
LogP2.04
Rot. Bonds8

About (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-ylsulfanylpropanoic acid

(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-ylsulfanylpropanoic acid (PubChem CID 10447999) has the molecular formula C12H20O5S2 and a molecular weight of 308.42 g/mol. Its IUPAC name is (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-ylsulfanylpropanoic acid
PubChem CID10447999
Molecular FormulaC12H20O5S2
Molecular Weight308.42 g/mol
Exact Mass308.08
IUPAC Name(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-ylsulfanylpropanoic acid
SMILESCC(=O)SC[C@@H](C)C(=O)O[C@@H](CSC(C)C)C(=O)O
InChIInChI=1S/C12H20O5S2/c1-7(2)18-6-10(11(14)15)17-12(16)8(3)5-19-9(4)13/h7-8,10H,5-6H2,1-4H3,(H,14,15)/t8-,10+/m1/s1
InChIKeyQHPQTWJEHHBCIA-SCZZXKLOSA-N
XLogP2.04
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-Carboxy-2-(methylthio)ethyl (2S)-3-mercapto-2-methylpropanoic acid
CID 132282
(2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-pentan-3-ylsulfanylpropanoic acid
CID 9971703
(2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propan-2-ylsulfanylpropanoic acid
CID 10106997
(2R)-3-cyclopentylsulfanyl-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
CID 10334542
diethyl (2R,5S)-2,5-dihydroxy-1,4-dithiane-2,5-dicarboxylate
CID 24749363
2-[2,3-Bis(acetylsulfanyl)propoxy]acetic acid
CID 474221
2-Acetyloxy-3-acetylthio-2-(acetylthiomethyl)propanoic acid
CID 474228
(2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid
CID 18655130
(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid
CID 18655163
2-[(2R)-2-methyl-3-sulfanylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid
CID 88136255
2-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid
CID 88137077
2,5-Dihydroxy-2,5-dicarbethoxy-1,4-dithiane
CID 282050

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-ylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-ylsulfanylpropanoic acid (CID 10447999) is (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-ylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-ylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-ylsulfanylpropanoic acid is CC(=O)SC[C@@H](C)C(=O)O[C@@H](CSC(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-ylsulfanylpropanoic acid?
The InChIKey is QHPQTWJEHHBCIA-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H20O5S2/c1-7(2)18-6-10(11(14)15)17-12(16)8(3)5-19-9(4)13/h7-8,10H,5-6H2,1-4H3,(H,14,15)/t8-,10+/m1/s1.
What are the key properties of (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-ylsulfanylpropanoic acid?
(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-ylsulfanylpropanoic acid has a molecular weight of 308.42 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-ylsulfanylpropanoic acid is sourced from PubChem (CID 10447999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).