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

C12H20O6S — CID 18655176

IUPAC(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-yloxypropanoic acid
SMILESCC(=O)SC[C@@H](C)C(=O)O[C@@H](COC(C)C)C(=O)O
InChIInChI=1S/C12H20O6S/c1-7(2)17-5-10(11(14)15)18-12(16)8(3)6-19-9(4)13/h7-8,10H,5-6H2,1-4H3,(H,14,15)/t8-,10+/m1/s1
InChIKeyXTDNIXBPNUBZAA-SCZZXKLOSA-N
MW292.35 g/mol
LogP1.32
Rot. Bonds8

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

(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-yloxypropanoic acid (PubChem CID 18655176) has the molecular formula C12H20O6S and a molecular weight of 292.35 g/mol. Its IUPAC name is (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-yloxypropanoic acid
PubChem CID18655176
Molecular FormulaC12H20O6S
Molecular Weight292.35 g/mol
Exact Mass292.10
IUPAC Name(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-yloxypropanoic acid
SMILESCC(=O)SC[C@@H](C)C(=O)O[C@@H](COC(C)C)C(=O)O
InChIInChI=1S/C12H20O6S/c1-7(2)17-5-10(11(14)15)18-12(16)8(3)6-19-9(4)13/h7-8,10H,5-6H2,1-4H3,(H,14,15)/t8-,10+/m1/s1
InChIKeyXTDNIXBPNUBZAA-SCZZXKLOSA-N
XLogP1.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.32
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-propan-2-yloxypropanoic acid?
The IUPAC name of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-yloxypropanoic acid (CID 18655176) is (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-yloxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-yloxypropanoic acid?
The canonical SMILES for (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-yloxypropanoic acid is CC(=O)SC[C@@H](C)C(=O)O[C@@H](COC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-yloxypropanoic acid?
The InChIKey is XTDNIXBPNUBZAA-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H20O6S/c1-7(2)17-5-10(11(14)15)18-12(16)8(3)6-19-9(4)13/h7-8,10H,5-6H2,1-4H3,(H,14,15)/t8-,10+/m1/s1.
What are the key properties of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-yloxypropanoic acid?
(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-yloxypropanoic acid has a molecular weight of 292.35 g/mol, XLogP of 1.32, 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-propan-2-yloxypropanoic acid is sourced from PubChem (CID 18655176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).