(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-[(2-methylpropan-2-yl)oxy]propanoic acid

C13H22O6S — CID 18655174

IUPAC(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(=O)SC[C@@H](C)C(=O)O[C@@H](COC(C)(C)C)C(=O)O
InChIInChI=1S/C13H22O6S/c1-8(7-20-9(2)14)12(17)19-10(11(15)16)6-18-13(3,4)5/h8,10H,6-7H2,1-5H3,(H,15,16)/t8-,10+/m1/s1
InChIKeyBPVGABOUFZLCGU-SCZZXKLOSA-N
MW306.38 g/mol
LogP1.71
Rot. Bonds7

About (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-[(2-methylpropan-2-yl)oxy]propanoic acid

(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 18655174) has the molecular formula C13H22O6S and a molecular weight of 306.38 g/mol. Its IUPAC name is (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-[(2-methylpropan-2-yl)oxy]propanoic acid
PubChem CID18655174
Molecular FormulaC13H22O6S
Molecular Weight306.38 g/mol
Exact Mass306.11
IUPAC Name(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(=O)SC[C@@H](C)C(=O)O[C@@H](COC(C)(C)C)C(=O)O
InChIInChI=1S/C13H22O6S/c1-8(7-20-9(2)14)12(17)19-10(11(15)16)6-18-13(3,4)5/h8,10H,6-7H2,1-5H3,(H,15,16)/t8-,10+/m1/s1
InChIKeyBPVGABOUFZLCGU-SCZZXKLOSA-N
XLogP1.71
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-[(2-methylpropan-2-yl)oxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The IUPAC name of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 18655174) is (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-[(2-methylpropan-2-yl)oxy]propanoic acid.
What is the SMILES notation for (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The canonical SMILES for (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-[(2-methylpropan-2-yl)oxy]propanoic acid is CC(=O)SC[C@@H](C)C(=O)O[C@@H](COC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The InChIKey is BPVGABOUFZLCGU-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H22O6S/c1-8(7-20-9(2)14)12(17)19-10(11(15)16)6-18-13(3,4)5/h8,10H,6-7H2,1-5H3,(H,15,16)/t8-,10+/m1/s1.
What are the key properties of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 306.38 g/mol, XLogP of 1.71, 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-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 18655174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).