[2-(4-nitrophenyl)-2-oxoethyl] 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]acetate

C20H19N3O7 — CID 2300528

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H19N3O7/c1-13-2-4-15(5-3-13)20(27)22-10-18(25)21-11-19(26)30-12-17(24)14-6-8-16(9-7-14)23(28)29/h2-9H,10-12H2,1H3,(H,21,25)(H,22,27)
InChIKeyIPSJJARAPXWWOF-UHFFFAOYSA-N
MW413.39 g/mol
LogP1.18
Rot. Bonds9

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

[2-(4-nitrophenyl)-2-oxoethyl] 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]acetate (PubChem CID 2300528) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]acetate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]acetate
PubChem CID2300528
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H19N3O7/c1-13-2-4-15(5-3-13)20(27)22-10-18(25)21-11-19(26)30-12-17(24)14-6-8-16(9-7-14)23(28)29/h2-9H,10-12H2,1H3,(H,21,25)(H,22,27)
InChIKeyIPSJJARAPXWWOF-UHFFFAOYSA-N
XLogP1.18
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 51.18
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]acetate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]acetate (CID 2300528) is [2-(4-nitrophenyl)-2-oxoethyl] 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]acetate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]acetate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]acetate is Cc1ccc(C(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]acetate?
The InChIKey is IPSJJARAPXWWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7/c1-13-2-4-15(5-3-13)20(27)22-10-18(25)21-11-19(26)30-12-17(24)14-6-8-16(9-7-14)23(28)29/h2-9H,10-12H2,1H3,(H,21,25)(H,22,27).
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]acetate?
[2-(4-nitrophenyl)-2-oxoethyl] 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]acetate has a molecular weight of 413.39 g/mol, XLogP of 1.18, 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-[(4-methylbenzoyl)amino]acetyl]amino]acetate is sourced from PubChem (CID 2300528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).