[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] 4-oxo-4-(sulfanylamino)butanoate

C12H21NO5S — CID 59730700

IUPAC[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] 4-oxo-4-(sulfanylamino)butanoate
SMILESCC(C)(C)OC(=O)CCCOC(=O)CCC(=O)NS
InChIInChI=1S/C12H21NO5S/c1-12(2,3)18-11(16)5-4-8-17-10(15)7-6-9(14)13-19/h19H,4-8H2,1-3H3,(H,13,14)
InChIKeyRRYBGUMBVWAFIW-UHFFFAOYSA-N
MW291.37 g/mol
LogP1.39
Rot. Bonds7

About [4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] 4-oxo-4-(sulfanylamino)butanoate

[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] 4-oxo-4-(sulfanylamino)butanoate (PubChem CID 59730700) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] 4-oxo-4-(sulfanylamino)butanoate.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] 4-oxo-4-(sulfanylamino)butanoate
PubChem CID59730700
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] 4-oxo-4-(sulfanylamino)butanoate
SMILESCC(C)(C)OC(=O)CCCOC(=O)CCC(=O)NS
InChIInChI=1S/C12H21NO5S/c1-12(2,3)18-11(16)5-4-8-17-10(15)7-6-9(14)13-19/h19H,4-8H2,1-3H3,(H,13,14)
InChIKeyRRYBGUMBVWAFIW-UHFFFAOYSA-N
XLogP1.39
TPSA81.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] 4-oxo-4-(sulfanylamino)butanoate with MolForge

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Related Compounds

4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate
CID 121288895
5-O-tert-butyl 1-O-(2-hydroxyethyl) pentanedioate
CID 151067581
tert-butyl 4-prop-2-enoyloxybutanoate
CID 150138200
ditert-butyl pentanedioate
CID 3016405
4-O-tert-butyl 1-O-(3,3-dimethylbutyl) butanedioate
CID 59660279
butyl 3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoate
CID 166810956
tert-butyl 4-(ethylamino)-4-oxobutanoate
CID 106706793
tert-butyl pentanoate;hydrazine
CID 174371267
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl N-[3-oxo-3-(sulfanylamino)propyl]carbamate
CID 91112979
tert-butyl 2-amino-5-oxo-5-(sulfanylamino)pentanoate
CID 91125306
4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one
CID 91201877

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] 4-oxo-4-(sulfanylamino)butanoate?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] 4-oxo-4-(sulfanylamino)butanoate (CID 59730700) is [4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] 4-oxo-4-(sulfanylamino)butanoate.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] 4-oxo-4-(sulfanylamino)butanoate?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] 4-oxo-4-(sulfanylamino)butanoate is CC(C)(C)OC(=O)CCCOC(=O)CCC(=O)NS.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] 4-oxo-4-(sulfanylamino)butanoate?
The InChIKey is RRYBGUMBVWAFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-12(2,3)18-11(16)5-4-8-17-10(15)7-6-9(14)13-19/h19H,4-8H2,1-3H3,(H,13,14).
What are the key properties of [4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] 4-oxo-4-(sulfanylamino)butanoate?
[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] 4-oxo-4-(sulfanylamino)butanoate has a molecular weight of 291.37 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] 4-oxo-4-(sulfanylamino)butanoate is sourced from PubChem (CID 59730700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).