(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2-dimethylpropanoyloxy)propanoic acid

C14H22O7S — CID 18655178

IUPAC(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2-dimethylpropanoyloxy)propanoic acid
SMILESCC(=O)SC[C@@H](C)C(=O)O[C@@H](COC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C14H22O7S/c1-8(7-22-9(2)15)12(18)21-10(11(16)17)6-20-13(19)14(3,4)5/h8,10H,6-7H2,1-5H3,(H,16,17)/t8-,10+/m1/s1
InChIKeyGXUDONBVDNPMED-SCZZXKLOSA-N
MW334.39 g/mol
LogP1.49
Rot. Bonds7

About (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2-dimethylpropanoyloxy)propanoic acid

(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2-dimethylpropanoyloxy)propanoic acid (PubChem CID 18655178) has the molecular formula C14H22O7S and a molecular weight of 334.39 g/mol. Its IUPAC name is (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2-dimethylpropanoyloxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2-dimethylpropanoyloxy)propanoic acid
PubChem CID18655178
Molecular FormulaC14H22O7S
Molecular Weight334.39 g/mol
Exact Mass334.11
IUPAC Name(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2-dimethylpropanoyloxy)propanoic acid
SMILESCC(=O)SC[C@@H](C)C(=O)O[C@@H](COC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C14H22O7S/c1-8(7-22-9(2)15)12(18)21-10(11(16)17)6-20-13(19)14(3,4)5/h8,10H,6-7H2,1-5H3,(H,16,17)/t8-,10+/m1/s1
InChIKeyGXUDONBVDNPMED-SCZZXKLOSA-N
XLogP1.49
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2-dimethylpropanoyloxy)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-(2,2-dimethylpropanoyloxy)propanoic acid?
The IUPAC name of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2-dimethylpropanoyloxy)propanoic acid (CID 18655178) is (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2-dimethylpropanoyloxy)propanoic acid.
What is the SMILES notation for (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2-dimethylpropanoyloxy)propanoic acid?
The canonical SMILES for (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2-dimethylpropanoyloxy)propanoic acid is CC(=O)SC[C@@H](C)C(=O)O[C@@H](COC(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2-dimethylpropanoyloxy)propanoic acid?
The InChIKey is GXUDONBVDNPMED-SCZZXKLOSA-N. The full InChI is InChI=1S/C14H22O7S/c1-8(7-22-9(2)15)12(18)21-10(11(16)17)6-20-13(19)14(3,4)5/h8,10H,6-7H2,1-5H3,(H,16,17)/t8-,10+/m1/s1.
What are the key properties of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2-dimethylpropanoyloxy)propanoic acid?
(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2-dimethylpropanoyloxy)propanoic acid has a molecular weight of 334.39 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2-dimethylpropanoyloxy)propanoic acid is sourced from PubChem (CID 18655178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).