1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-(2,3-dimethylbutanoylamino)pentanedioate

C19H30N2O7 — CID 166869188

IUPAC1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-(2,3-dimethylbutanoylamino)pentanedioate
SMILESCC(C)C(C)C(=O)NC(CCC(=O)ON1C(=O)CCC1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O7/c1-11(2)12(3)17(25)20-13(18(26)27-19(4,5)6)7-10-16(24)28-21-14(22)8-9-15(21)23/h11-13H,7-10H2,1-6H3,(H,20,25)
InChIKeyUQOQFGIPUQETJL-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.49
Rot. Bonds8

About 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-(2,3-dimethylbutanoylamino)pentanedioate

1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-(2,3-dimethylbutanoylamino)pentanedioate (PubChem CID 166869188) has the molecular formula C19H30N2O7 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-(2,3-dimethylbutanoylamino)pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-(2,3-dimethylbutanoylamino)pentanedioate
PubChem CID166869188
Molecular FormulaC19H30N2O7
Molecular Weight398.46 g/mol
Exact Mass398.21
IUPAC Name1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-(2,3-dimethylbutanoylamino)pentanedioate
SMILESCC(C)C(C)C(=O)NC(CCC(=O)ON1C(=O)CCC1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O7/c1-11(2)12(3)17(25)20-13(18(26)27-19(4,5)6)7-10-16(24)28-21-14(22)8-9-15(21)23/h11-13H,7-10H2,1-6H3,(H,20,25)
InChIKeyUQOQFGIPUQETJL-UHFFFAOYSA-N
XLogP1.49
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-(2,3-dimethylbutanoylamino)pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate
CID 166007558
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(hexadecanoylamino)pentanedioate
CID 87093561
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-(octanoylamino)pentanedioate
CID 87094380
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 59709136
(2,5-dioxopyrrolidin-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoate
CID 162190830
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-methylpentanedioate
CID 58472277
(2,5-dioxopyrrolidin-1-yl) 3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 58193272
ditert-butyl (2R)-2-[[(3S)-7-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
CID 154599884
(2,5-dioxopyrrolidin-1-yl) (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 98540767
(2,5-dioxopyrrolidin-1-yl) 7-(2,5-dioxopyrrolidin-1-yl)oxy-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 129055872
1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate
CID 133081009
1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate
CID 87253097

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-(2,3-dimethylbutanoylamino)pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-(2,3-dimethylbutanoylamino)pentanedioate (CID 166869188) is 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-(2,3-dimethylbutanoylamino)pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-(2,3-dimethylbutanoylamino)pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-(2,3-dimethylbutanoylamino)pentanedioate is CC(C)C(C)C(=O)NC(CCC(=O)ON1C(=O)CCC1=O)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-(2,3-dimethylbutanoylamino)pentanedioate?
The InChIKey is UQOQFGIPUQETJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O7/c1-11(2)12(3)17(25)20-13(18(26)27-19(4,5)6)7-10-16(24)28-21-14(22)8-9-15(21)23/h11-13H,7-10H2,1-6H3,(H,20,25).
What are the key properties of 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-(2,3-dimethylbutanoylamino)pentanedioate?
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-(2,3-dimethylbutanoylamino)pentanedioate has a molecular weight of 398.46 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-(2,3-dimethylbutanoylamino)pentanedioate is sourced from PubChem (CID 166869188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).