[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

C24H26N2O5 — CID 8521657

IUPAC[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C)C[C@@H](NC(=O)COC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C24H26N2O5/c1-15(2)13-20(17-9-5-4-6-10-17)25-21(27)14-31-24(30)16(3)26-22(28)18-11-7-8-12-19(18)23(26)29/h4-12,15-16,20H,13-14H2,1-3H3,(H,25,27)/t16-,20+/m0/s1
InChIKeyDMVOKXZJTDKTDI-OXJNMPFZSA-N
MW422.48 g/mol
LogP3.12
Rot. Bonds8

About [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 8521657) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID8521657
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C)C[C@@H](NC(=O)COC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C24H26N2O5/c1-15(2)13-20(17-9-5-4-6-10-17)25-21(27)14-31-24(30)16(3)26-22(28)18-11-7-8-12-19(18)23(26)29/h4-12,15-16,20H,13-14H2,1-3H3,(H,25,27)/t16-,20+/m0/s1
InChIKeyDMVOKXZJTDKTDI-OXJNMPFZSA-N
XLogP3.12
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8570162
[2-(3-methylbutylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597116
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926214
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8570098
2-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 94870263
[2-oxo-2-(2-phenoxyethylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8521652
2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42970136
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408442
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 695300
[(1R)-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926307
[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597640
[2-oxo-2-(4-phenoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2346308

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 8521657) is [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is CC(C)C[C@@H](NC(=O)COC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is DMVOKXZJTDKTDI-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-15(2)13-20(17-9-5-4-6-10-17)25-21(27)14-31-24(30)16(3)26-22(28)18-11-7-8-12-19(18)23(26)29/h4-12,15-16,20H,13-14H2,1-3H3,(H,25,27)/t16-,20+/m0/s1.
What are the key properties of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 422.48 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 8521657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).