[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate

C21H22N2O6 — CID 9269567

IUPAC[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESCc1cc(C)c(C(=O)[C@H](C)OC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C21H22N2O6/c1-12-8-14(3)18(9-13(12)2)20(25)15(4)29-19(24)11-22-21(26)16-6-5-7-17(10-16)23(27)28/h5-10,15H,11H2,1-4H3,(H,22,26)/t15-/m0/s1
InChIKeyCREQOQQJRAWWSP-HNNXBMFYSA-N
MW398.42 g/mol
LogP3.06
Rot. Bonds7

About [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate

[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 9269567) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID9269567
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESCc1cc(C)c(C(=O)[C@H](C)OC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C21H22N2O6/c1-12-8-14(3)18(9-13(12)2)20(25)15(4)29-19(24)11-22-21(26)16-6-5-7-17(10-16)23(27)28/h5-10,15H,11H2,1-4H3,(H,22,26)/t15-/m0/s1
InChIKeyCREQOQQJRAWWSP-HNNXBMFYSA-N
XLogP3.06
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 42969066
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269570
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 55498610
[(1R)-1-(4-fluorophenyl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843387
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269603
1-(2,5-difluorophenyl)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 55910145
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9270232
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 29155077
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269586
1-O-methyl 3-O-[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate
CID 8020855
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843515

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate (CID 9269567) is [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate is Cc1cc(C)c(C(=O)[C@H](C)OC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1C.
What is the InChIKey of [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is CREQOQQJRAWWSP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-12-8-14(3)18(9-13(12)2)20(25)15(4)29-19(24)11-22-21(26)16-6-5-7-17(10-16)23(27)28/h5-10,15H,11H2,1-4H3,(H,22,26)/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate?
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 398.42 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 9269567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).