(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-propan-2-yloxybutanoic acid

C11H18O6S — CID 54338805

IUPAC(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-propan-2-yloxybutanoic acid
SMILESCC(C)OC(=O)C[C@H](OC(=O)[C@H](C)CS)C(=O)O
InChIInChI=1S/C11H18O6S/c1-6(2)16-9(12)4-8(10(13)14)17-11(15)7(3)5-18/h6-8,18H,4-5H2,1-3H3,(H,13,14)/t7-,8+/m1/s1
InChIKeyTXLMHEFTXNPZSQ-SFYZADRCSA-N
MW278.33 g/mol
LogP0.89
Rot. Bonds7

About (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-propan-2-yloxybutanoic acid

(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-propan-2-yloxybutanoic acid (PubChem CID 54338805) has the molecular formula C11H18O6S and a molecular weight of 278.33 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-propan-2-yloxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-propan-2-yloxybutanoic acid
PubChem CID54338805
Molecular FormulaC11H18O6S
Molecular Weight278.33 g/mol
Exact Mass278.08
IUPAC Name(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-propan-2-yloxybutanoic acid
SMILESCC(C)OC(=O)C[C@H](OC(=O)[C@H](C)CS)C(=O)O
InChIInChI=1S/C11H18O6S/c1-6(2)16-9(12)4-8(10(13)14)17-11(15)7(3)5-18/h6-8,18H,4-5H2,1-3H3,(H,13,14)/t7-,8+/m1/s1
InChIKeyTXLMHEFTXNPZSQ-SFYZADRCSA-N
XLogP0.89
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-propan-2-yloxybutanoic acid?
The IUPAC name of (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-propan-2-yloxybutanoic acid (CID 54338805) is (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-propan-2-yloxybutanoic acid.
What is the SMILES notation for (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-propan-2-yloxybutanoic acid?
The canonical SMILES for (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-propan-2-yloxybutanoic acid is CC(C)OC(=O)C[C@H](OC(=O)[C@H](C)CS)C(=O)O.
What is the InChIKey of (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-propan-2-yloxybutanoic acid?
The InChIKey is TXLMHEFTXNPZSQ-SFYZADRCSA-N. The full InChI is InChI=1S/C11H18O6S/c1-6(2)16-9(12)4-8(10(13)14)17-11(15)7(3)5-18/h6-8,18H,4-5H2,1-3H3,(H,13,14)/t7-,8+/m1/s1.
What are the key properties of (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-propan-2-yloxybutanoic acid?
(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-propan-2-yloxybutanoic acid has a molecular weight of 278.33 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-propan-2-yloxybutanoic acid is sourced from PubChem (CID 54338805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).