tert-butyl N-[(2R)-1-[3-(1,3-dioxoisoindol-2-yl)anilino]-1-oxopropan-2-yl]carbamate

C22H23N3O5 — CID 56509967

IUPACtert-butyl N-[(2R)-1-[3-(1,3-dioxoisoindol-2-yl)anilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H23N3O5/c1-13(23-21(29)30-22(2,3)4)18(26)24-14-8-7-9-15(12-14)25-19(27)16-10-5-6-11-17(16)20(25)28/h5-13H,1-4H3,(H,23,29)(H,24,26)/t13-/m1/s1
InChIKeyKVJDFAXYNXJYTM-CYBMUJFWSA-N
MW409.44 g/mol
LogP3.34
Rot. Bonds4

About tert-butyl N-[(2R)-1-[3-(1,3-dioxoisoindol-2-yl)anilino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[3-(1,3-dioxoisoindol-2-yl)anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 56509967) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[3-(1,3-dioxoisoindol-2-yl)anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[3-(1,3-dioxoisoindol-2-yl)anilino]-1-oxopropan-2-yl]carbamate
PubChem CID56509967
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Nametert-butyl N-[(2R)-1-[3-(1,3-dioxoisoindol-2-yl)anilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H23N3O5/c1-13(23-21(29)30-22(2,3)4)18(26)24-14-8-7-9-15(12-14)25-19(27)16-10-5-6-11-17(16)20(25)28/h5-13H,1-4H3,(H,23,29)(H,24,26)/t13-/m1/s1
InChIKeyKVJDFAXYNXJYTM-CYBMUJFWSA-N
XLogP3.34
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2,2-dimethylpropanamide
CID 960947
tert-butyl N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]carbamate
CID 113083018
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 11110067
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-propan-2-ylsulfonylpropanamide
CID 56507418
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440786
tert-butyl N-[(2R)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440788
(1,3-dioxoisoindol-2-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162341735
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-2-methylpropanamide
CID 113082971
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 42969290
2-(2,6-dimethylmorpholin-4-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-methylbutanamide
CID 56508671

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[3-(1,3-dioxoisoindol-2-yl)anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[3-(1,3-dioxoisoindol-2-yl)anilino]-1-oxopropan-2-yl]carbamate (CID 56509967) is tert-butyl N-[(2R)-1-[3-(1,3-dioxoisoindol-2-yl)anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[3-(1,3-dioxoisoindol-2-yl)anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[3-(1,3-dioxoisoindol-2-yl)anilino]-1-oxopropan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of tert-butyl N-[(2R)-1-[3-(1,3-dioxoisoindol-2-yl)anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is KVJDFAXYNXJYTM-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-13(23-21(29)30-22(2,3)4)18(26)24-14-8-7-9-15(12-14)25-19(27)16-10-5-6-11-17(16)20(25)28/h5-13H,1-4H3,(H,23,29)(H,24,26)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[3-(1,3-dioxoisoindol-2-yl)anilino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[3-(1,3-dioxoisoindol-2-yl)anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 409.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[3-(1,3-dioxoisoindol-2-yl)anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 56509967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).