3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]disulfanyl]propanoic acid

C11H20O4S2 — CID 58265093

IUPAC3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]disulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)CCCSSCCC(=O)O
InChIInChI=1S/C11H20O4S2/c1-11(2,3)15-10(14)5-4-7-16-17-8-6-9(12)13/h4-8H2,1-3H3,(H,12,13)
InChIKeyKBCKSRDINVGFBV-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.96
Rot. Bonds8

About 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]disulfanyl]propanoic acid

3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]disulfanyl]propanoic acid (PubChem CID 58265093) has the molecular formula C11H20O4S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]disulfanyl]propanoic acid
PubChem CID58265093
Molecular FormulaC11H20O4S2
Molecular Weight280.41 g/mol
Exact Mass280.08
IUPAC Name3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]disulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)CCCSSCCC(=O)O
InChIInChI=1S/C11H20O4S2/c1-11(2,3)15-10(14)5-4-7-16-17-8-6-9(12)13/h4-8H2,1-3H3,(H,12,13)
InChIKeyKBCKSRDINVGFBV-UHFFFAOYSA-N
XLogP2.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]disulfanyl]propanoic acid with MolForge

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Related Compounds

ditert-butyl pentanedioate
CID 3016405
acetamide;butane;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 177324913
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 102514802
tert-butyl 5-ethylsulfanylpentanoate
CID 121217505
2-(2-aminoethyldisulfanyl)ethanamine;tert-butyl 4-(2-aminoethyldisulfanyl)butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;oxolane
CID 161175601
CID 89305747
CID 89305747
tert-butyl 11-propan-2-ylsulfanylundecanoate
CID 164916233
tert-butyl pentanoate;hydrazine
CID 174371267
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl octacosanoate
CID 174872722
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl octanoate;oxalic acid
CID 175523196

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]disulfanyl]propanoic acid?
The IUPAC name of 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]disulfanyl]propanoic acid (CID 58265093) is 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]disulfanyl]propanoic acid.
What is the SMILES notation for 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]disulfanyl]propanoic acid?
The canonical SMILES for 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]disulfanyl]propanoic acid is CC(C)(C)OC(=O)CCCSSCCC(=O)O.
What is the InChIKey of 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]disulfanyl]propanoic acid?
The InChIKey is KBCKSRDINVGFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S2/c1-11(2,3)15-10(14)5-4-7-16-17-8-6-9(12)13/h4-8H2,1-3H3,(H,12,13).
What are the key properties of 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]disulfanyl]propanoic acid?
3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]disulfanyl]propanoic acid has a molecular weight of 280.41 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]disulfanyl]propanoic acid is sourced from PubChem (CID 58265093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).