[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

C19H17N3O8 — CID 35835271

IUPAC[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H17N3O8/c1-29-15-7-5-12(6-8-15)19(26)21-16(23)11-30-17(24)10-20-18(25)13-3-2-4-14(9-13)22(27)28/h2-9H,10-11H2,1H3,(H,20,25)(H,21,23,26)
InChIKeyWTZMGCARJKIFOT-UHFFFAOYSA-N
MW415.36 g/mol
LogP0.83
Rot. Bonds8

About [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 35835271) has the molecular formula C19H17N3O8 and a molecular weight of 415.36 g/mol. Its IUPAC name is [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID35835271
Molecular FormulaC19H17N3O8
Molecular Weight415.36 g/mol
Exact Mass415.10
IUPAC Name[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H17N3O8/c1-29-15-7-5-12(6-8-15)19(26)21-16(23)11-30-17(24)10-20-18(25)13-3-2-4-14(9-13)22(27)28/h2-9H,10-11H2,1H3,(H,20,25)(H,21,23,26)
InChIKeyWTZMGCARJKIFOT-UHFFFAOYSA-N
XLogP0.83
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843444
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269573
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 34394010
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 7769376
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 55397971
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843451
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 31145131
2-(4-ethoxyphenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269466
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269495
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269498
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843688
2-(4-cyanophenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 30046757

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (CID 35835271) is [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is COc1ccc(C(=O)NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is WTZMGCARJKIFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O8/c1-29-15-7-5-12(6-8-15)19(26)21-16(23)11-30-17(24)10-20-18(25)13-3-2-4-14(9-13)22(27)28/h2-9H,10-11H2,1H3,(H,20,25)(H,21,23,26).
What are the key properties of [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 415.36 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 35835271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).