(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfanylbutanoic acid

C10H18O4S — CID 71301771

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18O4S/c1-10(2,3)14-9(13)7(8(11)12)5-6-15-4/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyRYEWOQHCBPDSKD-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.78
Rot. Bonds5

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfanylbutanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfanylbutanoic acid (PubChem CID 71301771) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfanylbutanoic acid
PubChem CID71301771
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18O4S/c1-10(2,3)14-9(13)7(8(11)12)5-6-15-4/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyRYEWOQHCBPDSKD-UHFFFAOYSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfanylbutanoic acid (CID 71301771) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfanylbutanoic acid is CSCCC(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfanylbutanoic acid?
The InChIKey is RYEWOQHCBPDSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-10(2,3)14-9(13)7(8(11)12)5-6-15-4/h7H,5-6H2,1-4H3,(H,11,12).
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfanylbutanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfanylbutanoic acid has a molecular weight of 234.32 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 71301771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).