[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate

C22H26N2O6 — CID 7773052

IUPAC[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C)c1ccccc1
InChIInChI=1S/C22H26N2O6/c1-5-14(2)21(16-9-7-6-8-10-16)22(26)30-13-20(25)23-17-12-19(29-4)18(24(27)28)11-15(17)3/h6-12,14,21H,5,13H2,1-4H3,(H,23,25)/t14-,21+/m0/s1
InChIKeyLVLCZBXOMUUKAU-LHSJRXKWSA-N
MW414.46 g/mol
LogP4.22
Rot. Bonds9

About [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate (PubChem CID 7773052) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate.

Molecular Properties

Compound Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
PubChem CID7773052
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C)c1ccccc1
InChIInChI=1S/C22H26N2O6/c1-5-14(2)21(16-9-7-6-8-10-16)22(26)30-13-20(25)23-17-12-19(29-4)18(24(27)28)11-15(17)3/h6-12,14,21H,5,13H2,1-4H3,(H,23,25)/t14-,21+/m0/s1
InChIKeyLVLCZBXOMUUKAU-LHSJRXKWSA-N
XLogP4.22
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.22
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

[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7772205
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571841
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772946
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-phenoxyacetamide
CID 7818239
[2-(2,5-dimethylanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7773023
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 8526792
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate
CID 4874977
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 4005338
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840636
[2-(4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7773214
[2-(4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7773210
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 4553049

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate?
The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate (CID 7773052) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate.
What is the SMILES notation for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate?
The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate is CC[C@H](C)[C@@H](C(=O)OCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C)c1ccccc1.
What is the InChIKey of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate?
The InChIKey is LVLCZBXOMUUKAU-LHSJRXKWSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-5-14(2)21(16-9-7-6-8-10-16)22(26)30-13-20(25)23-17-12-19(29-4)18(24(27)28)11-15(17)3/h6-12,14,21H,5,13H2,1-4H3,(H,23,25)/t14-,21+/m0/s1.
What are the key properties of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate?
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate has a molecular weight of 414.46 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate is sourced from PubChem (CID 7773052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).