tert-butyl 3-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]propanoate

C21H27N3O6 — CID 167164151

IUPACtert-butyl 3-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]propanoate
SMILESCNC(=O)CCC(C=O)N1C(=O)c2cccc(NCCC(=O)OC(C)(C)C)c2C1=O
InChIInChI=1S/C21H27N3O6/c1-21(2,3)30-17(27)10-11-23-15-7-5-6-14-18(15)20(29)24(19(14)28)13(12-25)8-9-16(26)22-4/h5-7,12-13,23H,8-11H2,1-4H3,(H,22,26)
InChIKeyFJTIXKPKEQSULS-UHFFFAOYSA-N
MW417.46 g/mol
LogP1.52
Rot. Bonds9

About tert-butyl 3-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]propanoate

tert-butyl 3-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]propanoate (PubChem CID 167164151) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is tert-butyl 3-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]propanoate
PubChem CID167164151
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Nametert-butyl 3-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]propanoate
SMILESCNC(=O)CCC(C=O)N1C(=O)c2cccc(NCCC(=O)OC(C)(C)C)c2C1=O
InChIInChI=1S/C21H27N3O6/c1-21(2,3)30-17(27)10-11-23-15-7-5-6-14-18(15)20(29)24(19(14)28)13(12-25)8-9-16(26)22-4/h5-7,12-13,23H,8-11H2,1-4H3,(H,22,26)
InChIKeyFJTIXKPKEQSULS-UHFFFAOYSA-N
XLogP1.52
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]propanoate (CID 167164151) is tert-butyl 3-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]propanoate is CNC(=O)CCC(C=O)N1C(=O)c2cccc(NCCC(=O)OC(C)(C)C)c2C1=O.
What is the InChIKey of tert-butyl 3-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]propanoate?
The InChIKey is FJTIXKPKEQSULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-21(2,3)30-17(27)10-11-23-15-7-5-6-14-18(15)20(29)24(19(14)28)13(12-25)8-9-16(26)22-4/h5-7,12-13,23H,8-11H2,1-4H3,(H,22,26).
What are the key properties of tert-butyl 3-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]propanoate?
tert-butyl 3-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]propanoate has a molecular weight of 417.46 g/mol, XLogP of 1.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]propanoate is sourced from PubChem (CID 167164151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).