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

C24H26N2O5 — CID 40629225

IUPAC[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESC[C@@H](CCc1ccccc1)NC(=O)COC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H26N2O5/c1-17(13-14-18-8-3-2-4-9-18)25-21(27)16-31-22(28)12-7-15-26-23(29)19-10-5-6-11-20(19)24(26)30/h2-6,8-11,17H,7,12-16H2,1H3,(H,25,27)/t17-/m0/s1
InChIKeyIWRBQRUEQXVNJK-KRWDZBQOSA-N
MW422.48 g/mol
LogP2.74
Rot. Bonds10

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

[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 40629225) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID40629225
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESC[C@@H](CCc1ccccc1)NC(=O)COC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H26N2O5/c1-17(13-14-18-8-3-2-4-9-18)25-21(27)16-31-22(28)12-7-15-26-23(29)19-10-5-6-11-20(19)24(26)30/h2-6,8-11,17H,7,12-16H2,1H3,(H,25,27)/t17-/m0/s1
InChIKeyIWRBQRUEQXVNJK-KRWDZBQOSA-N
XLogP2.74
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.74
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

3-(1,3-dioxoisoindol-2-yl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 51571611
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 7184818
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-phenothiazin-10-ylpropanoate
CID 2111863
[2-(butan-2-ylamino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816784
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-phenothiazin-10-ylpropanoate
CID 5185612
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587912
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 4-(4-acetylphenoxy)butanoate
CID 7196448
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 35779683
[2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4280885
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-methylphenoxy)acetate
CID 95795801
methyl (2S,3S)-2-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate
CID 8578194
methyl (2R,3R)-2-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate
CID 8578195

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 40629225) is [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is C[C@@H](CCc1ccccc1)NC(=O)COC(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is IWRBQRUEQXVNJK-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-17(13-14-18-8-3-2-4-9-18)25-21(27)16-31-22(28)12-7-15-26-23(29)19-10-5-6-11-20(19)24(26)30/h2-6,8-11,17H,7,12-16H2,1H3,(H,25,27)/t17-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 422.48 g/mol, XLogP of 2.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 40629225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).