[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C20H25N3O6 — CID 9408537

IUPAC[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)C[C@H](C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H25N3O6/c1-10(2)9-14(19(27)29-15(11(3)4)16(24)22-20(21)28)23-17(25)12-7-5-6-8-13(12)18(23)26/h5-8,10-11,14-15H,9H2,1-4H3,(H3,21,22,24,28)/t14-,15-/m1/s1
InChIKeyJUEYYRIPELPMCR-HUUCEWRRSA-N
MW403.44 g/mol
LogP1.46
Rot. Bonds7

About [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 9408537) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID9408537
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)C[C@H](C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H25N3O6/c1-10(2)9-14(19(27)29-15(11(3)4)16(24)22-20(21)28)23-17(25)12-7-5-6-8-13(12)18(23)26/h5-8,10-11,14-15H,9H2,1-4H3,(H3,21,22,24,28)/t14-,15-/m1/s1
InChIKeyJUEYYRIPELPMCR-HUUCEWRRSA-N
XLogP1.46
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408526
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 42901838
[(2R)-1-anilino-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408501
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 9328276
(2-amino-2-oxoethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951869
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7534030
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 46789890
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxybutyl)-4-methylpentanamide
CID 110418001
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408442
[2-oxo-2-(propylamino)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408473
[2-(3-methylbutylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408465
[2-oxo-2-(propylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 5124278

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 9408537) is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CC(C)C[C@H](C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is JUEYYRIPELPMCR-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-10(2)9-14(19(27)29-15(11(3)4)16(24)22-20(21)28)23-17(25)12-7-5-6-8-13(12)18(23)26/h5-8,10-11,14-15H,9H2,1-4H3,(H3,21,22,24,28)/t14-,15-/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 403.44 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 9408537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).