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

C10H16O6S — CID 18655229

IUPAC(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methoxypropanoic acid
SMILESCOC[C@H](OC(=O)[C@H](C)CSC(C)=O)C(=O)O
InChIInChI=1S/C10H16O6S/c1-6(5-17-7(2)11)10(14)16-8(4-15-3)9(12)13/h6,8H,4-5H2,1-3H3,(H,12,13)/t6-,8+/m1/s1
InChIKeyVEKJRKKBVNQFEB-SVRRBLITSA-N
MW264.30 g/mol
LogP0.55
Rot. Bonds7

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

(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methoxypropanoic acid (PubChem CID 18655229) has the molecular formula C10H16O6S and a molecular weight of 264.30 g/mol. Its IUPAC name is (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methoxypropanoic acid
PubChem CID18655229
Molecular FormulaC10H16O6S
Molecular Weight264.30 g/mol
Exact Mass264.07
IUPAC Name(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methoxypropanoic acid
SMILESCOC[C@H](OC(=O)[C@H](C)CSC(C)=O)C(=O)O
InChIInChI=1S/C10H16O6S/c1-6(5-17-7(2)11)10(14)16-8(4-15-3)9(12)13/h6,8H,4-5H2,1-3H3,(H,12,13)/t6-,8+/m1/s1
InChIKeyVEKJRKKBVNQFEB-SVRRBLITSA-N
XLogP0.55
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 50.55
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-methoxypropanoic acid?
The IUPAC name of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methoxypropanoic acid (CID 18655229) is (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methoxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methoxypropanoic acid?
The canonical SMILES for (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methoxypropanoic acid is COC[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-methoxypropanoic acid?
The InChIKey is VEKJRKKBVNQFEB-SVRRBLITSA-N. The full InChI is InChI=1S/C10H16O6S/c1-6(5-17-7(2)11)10(14)16-8(4-15-3)9(12)13/h6,8H,4-5H2,1-3H3,(H,12,13)/t6-,8+/m1/s1.
What are the key properties of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methoxypropanoic acid?
(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methoxypropanoic acid has a molecular weight of 264.30 g/mol, XLogP of 0.55, 7 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-methoxypropanoic acid is sourced from PubChem (CID 18655229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).