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

C22H21N3O7 — CID 2587912

IUPAC[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESC[C@@H](CCc1ccccc1)NC(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C22H21N3O7/c1-14(10-11-15-6-3-2-4-7-15)23-18(26)13-32-19(27)12-24-21(28)16-8-5-9-17(25(30)31)20(16)22(24)29/h2-9,14H,10-13H2,1H3,(H,23,26)/t14-/m0/s1
InChIKeyVYLVWXHMPMVBJL-AWEZNQCLSA-N
MW439.42 g/mol
LogP1.87
Rot. Bonds9

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

[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 2587912) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID2587912
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC Name[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESC[C@@H](CCc1ccccc1)NC(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C22H21N3O7/c1-14(10-11-15-6-3-2-4-7-15)23-18(26)13-32-19(27)12-24-21(28)16-8-5-9-17(25(30)31)20(16)22(24)29/h2-9,14H,10-13H2,1H3,(H,23,26)/t14-/m0/s1
InChIKeyVYLVWXHMPMVBJL-AWEZNQCLSA-N
XLogP1.87
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 8572651
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 55419145
(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3364933
N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 8882023
[2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587887
phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3996140
[2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3910768
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2488540
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2522290
ethyl 4-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]butanoate
CID 55304766
[2-(benzhydrylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2522508
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 40629225

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 2587912) is [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is C[C@@H](CCc1ccccc1)NC(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is VYLVWXHMPMVBJL-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21N3O7/c1-14(10-11-15-6-3-2-4-7-15)23-18(26)13-32-19(27)12-24-21(28)16-8-5-9-17(25(30)31)20(16)22(24)29/h2-9,14H,10-13H2,1H3,(H,23,26)/t14-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 439.42 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 2587912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).