[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate

C24H26N2O5 — CID 9363053

IUPAC[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESC[C@H](OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)NC[C@@H](C)c1ccccc1
InChIInChI=1S/C24H26N2O5/c1-16(18-9-4-3-5-10-18)15-25-22(28)17(2)31-21(27)13-8-14-26-23(29)19-11-6-7-12-20(19)24(26)30/h3-7,9-12,16-17H,8,13-15H2,1-2H3,(H,25,28)/t16-,17+/m1/s1
InChIKeyAAQDFJLQBFXRNI-SJORKVTESA-N
MW422.48 g/mol
LogP2.91
Rot. Bonds9

About [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate

[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 9363053) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID9363053
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESC[C@H](OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)NC[C@@H](C)c1ccccc1
InChIInChI=1S/C24H26N2O5/c1-16(18-9-4-3-5-10-18)15-25-22(28)17(2)31-21(27)13-8-14-26-23(29)19-11-6-7-12-20(19)24(26)30/h3-7,9-12,16-17H,8,13-15H2,1-2H3,(H,25,28)/t16-,17+/m1/s1
InChIKeyAAQDFJLQBFXRNI-SJORKVTESA-N
XLogP2.91
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.91
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

[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363287
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 22109916
2-(1,3-dioxoisoindol-2-yl)-N-(2-phenylpropyl)acetamide
CID 4828663
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2,2-diphenylacetate
CID 8578724
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 46666262
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363151
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 22109874
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 44637330
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 42968942
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821600
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 7184856
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063716

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 9363053) is [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate is C[C@H](OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)NC[C@@H](C)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is AAQDFJLQBFXRNI-SJORKVTESA-N. The full InChI is InChI=1S/C24H26N2O5/c1-16(18-9-4-3-5-10-18)15-25-22(28)17(2)31-21(27)13-8-14-26-23(29)19-11-6-7-12-20(19)24(26)30/h3-7,9-12,16-17H,8,13-15H2,1-2H3,(H,25,28)/t16-,17+/m1/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 422.48 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 9363053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).