[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] 2,4-dihydroxybenzoate

C18H26N2O7S — CID 139556950

IUPAC[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] 2,4-dihydroxybenzoate
SMILESCC(C)(COC(=O)c1ccc(O)cc1O)C(O)C(=O)NCCC(=O)NCCS
InChIInChI=1S/C18H26N2O7S/c1-18(2,10-27-17(26)12-4-3-11(21)9-13(12)22)15(24)16(25)20-6-5-14(23)19-7-8-28/h3-4,9,15,21-22,24,28H,5-8,10H2,1-2H3,(H,19,23)(H,20,25)
InChIKeyFNKOJGICUKADQC-UHFFFAOYSA-N
MW414.48 g/mol
LogP0.19
Rot. Bonds10

About [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] 2,4-dihydroxybenzoate

[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] 2,4-dihydroxybenzoate (PubChem CID 139556950) has the molecular formula C18H26N2O7S and a molecular weight of 414.48 g/mol. Its IUPAC name is [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] 2,4-dihydroxybenzoate
PubChem CID139556950
Molecular FormulaC18H26N2O7S
Molecular Weight414.48 g/mol
Exact Mass414.15
IUPAC Name[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] 2,4-dihydroxybenzoate
SMILESCC(C)(COC(=O)c1ccc(O)cc1O)C(O)C(=O)NCCC(=O)NCCS
InChIInChI=1S/C18H26N2O7S/c1-18(2,10-27-17(26)12-4-3-11(21)9-13(12)22)15(24)16(25)20-6-5-14(23)19-7-8-28/h3-4,9,15,21-22,24,28H,5-8,10H2,1-2H3,(H,19,23)(H,20,25)
InChIKeyFNKOJGICUKADQC-UHFFFAOYSA-N
XLogP0.19
TPSA145.19 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 50.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] 2,4-dihydroxybenzoate?
The IUPAC name of [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] 2,4-dihydroxybenzoate (CID 139556950) is [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] 2,4-dihydroxybenzoate?
The canonical SMILES for [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] 2,4-dihydroxybenzoate is CC(C)(COC(=O)c1ccc(O)cc1O)C(O)C(=O)NCCC(=O)NCCS.
What is the InChIKey of [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] 2,4-dihydroxybenzoate?
The InChIKey is FNKOJGICUKADQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O7S/c1-18(2,10-27-17(26)12-4-3-11(21)9-13(12)22)15(24)16(25)20-6-5-14(23)19-7-8-28/h3-4,9,15,21-22,24,28H,5-8,10H2,1-2H3,(H,19,23)(H,20,25).
What are the key properties of [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] 2,4-dihydroxybenzoate?
[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] 2,4-dihydroxybenzoate has a molecular weight of 414.48 g/mol, XLogP of 0.19, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] 2,4-dihydroxybenzoate is sourced from PubChem (CID 139556950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).