[2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate

C19H17N3O7 — CID 3499042

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate
SMILESO=C(CNC(=O)c1ccccc1)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O7/c23-16(13-6-8-15(9-7-13)22(27)28)12-29-18(25)11-20-17(24)10-21-19(26)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,20,24)(H,21,26)
InChIKeyFDNZXFDUCINVLY-UHFFFAOYSA-N
MW399.36 g/mol
LogP0.87
Rot. Bonds9

About [2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate

[2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate (PubChem CID 3499042) has the molecular formula C19H17N3O7 and a molecular weight of 399.36 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate
PubChem CID3499042
Molecular FormulaC19H17N3O7
Molecular Weight399.36 g/mol
Exact Mass399.11
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate
SMILESO=C(CNC(=O)c1ccccc1)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O7/c23-16(13-6-8-15(9-7-13)22(27)28)12-29-18(25)11-20-17(24)10-21-19(26)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,20,24)(H,21,26)
InChIKeyFDNZXFDUCINVLY-UHFFFAOYSA-N
XLogP0.87
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 50.87
H-Bond Donors ≤ 52
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'}

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Related Compounds

[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 2165374
N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 12584423
[2-(4-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 2185288
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 4661441
[4-[2-(2-benzamidoacetyl)oxyacetyl]phenyl] benzoate
CID 2067592
phenacyl 4-(4-nitroanilino)-4-oxobutanoate
CID 3818184
[2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 5209942
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269498
[2-oxo-2-(4-propylphenyl)ethyl] 2-benzamidoacetate
CID 7783022
[2-[4-[(4-methyl-2-nitrophenyl)methyl]phenyl]-2-oxoethyl] 2-benzamidoacetate
CID 90168199
N-[2-(ethylamino)-2-oxoethyl]-4-nitrobenzamide
CID 9224321
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-benzamidoacetate
CID 7783025

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate (CID 3499042) is [2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate is O=C(CNC(=O)c1ccccc1)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate?
The InChIKey is FDNZXFDUCINVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O7/c23-16(13-6-8-15(9-7-13)22(27)28)12-29-18(25)11-20-17(24)10-21-19(26)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,20,24)(H,21,26).
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate?
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate has a molecular weight of 399.36 g/mol, XLogP of 0.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate is sourced from PubChem (CID 3499042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).