[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

C21H19N3O7 — CID 55419145

IUPAC[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCC(OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)NCCc1ccccc1
InChIInChI=1S/C21H19N3O7/c1-13(19(26)22-11-10-14-6-3-2-4-7-14)31-17(25)12-23-20(27)15-8-5-9-16(24(29)30)18(15)21(23)28/h2-9,13H,10-12H2,1H3,(H,22,26)
InChIKeyRLHGJUIHDMONMT-UHFFFAOYSA-N
MW425.40 g/mol
LogP1.48
Rot. Bonds8

About [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 55419145) has the molecular formula C21H19N3O7 and a molecular weight of 425.40 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID55419145
Molecular FormulaC21H19N3O7
Molecular Weight425.40 g/mol
Exact Mass425.12
IUPAC Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCC(OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)NCCc1ccccc1
InChIInChI=1S/C21H19N3O7/c1-13(19(26)22-11-10-14-6-3-2-4-7-14)31-17(25)12-23-20(27)15-8-5-9-16(24(29)30)18(15)21(23)28/h2-9,13H,10-12H2,1H3,(H,22,26)
InChIKeyRLHGJUIHDMONMT-UHFFFAOYSA-N
XLogP1.48
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 51.48
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'}

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Related Compounds

[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 46666198
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587912
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 42973129
[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 124739530
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951303
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587805
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587758
N-benzyl-N-butan-2-yl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 43025124
phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3996140
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
2-(4-ethoxyphenoxy)ethyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3318330

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 55419145) is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is CC(OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)NCCc1ccccc1.
What is the InChIKey of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is RLHGJUIHDMONMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7/c1-13(19(26)22-11-10-14-6-3-2-4-7-14)31-17(25)12-23-20(27)15-8-5-9-16(24(29)30)18(15)21(23)28/h2-9,13H,10-12H2,1H3,(H,22,26).
What are the key properties of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 425.40 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 55419145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).