[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate

C20H21N3O7 — CID 7571841

IUPAC[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
SMILESCOc1cc(NC(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O7/c1-12-9-16(23(27)28)17(29-3)10-15(12)22-18(24)11-30-20(26)13(2)21-19(25)14-7-5-4-6-8-14/h4-10,13H,11H2,1-3H3,(H,21,25)(H,22,24)/t13-/m0/s1
InChIKeyAQJQRMILAIMRHA-ZDUSSCGKSA-N
MW415.40 g/mol
LogP2.21
Rot. Bonds8

About [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate (PubChem CID 7571841) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate.

Molecular Properties

Compound Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
PubChem CID7571841
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
SMILESCOc1cc(NC(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O7/c1-12-9-16(23(27)28)17(29-3)10-15(12)22-18(24)11-30-20(26)13(2)21-19(25)14-7-5-4-6-8-14/h4-10,13H,11H2,1-3H3,(H,21,25)(H,22,24)/t13-/m0/s1
InChIKeyAQJQRMILAIMRHA-ZDUSSCGKSA-N
XLogP2.21
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.21
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-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571856
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7773052
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-phenoxyacetamide
CID 7818239
[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-(methylamino)benzoate
CID 4005338
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 4639418
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968354
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 4553049
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 3988697
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 41117332
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4263660
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7522917

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate?
The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate (CID 7571841) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate.
What is the SMILES notation for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate?
The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate is COc1cc(NC(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2)c(C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate?
The InChIKey is AQJQRMILAIMRHA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-12-9-16(23(27)28)17(29-3)10-15(12)22-18(24)11-30-20(26)13(2)21-19(25)14-7-5-4-6-8-14/h4-10,13H,11H2,1-3H3,(H,21,25)(H,22,24)/t13-/m0/s1.
What are the key properties of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate?
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate has a molecular weight of 415.40 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate is sourced from PubChem (CID 7571841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).