[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate

C19H20N2O6 — CID 7229794

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
SMILESCC[C@H](Oc1ccccc1)C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C19H20N2O6/c1-3-17(27-15-7-5-4-6-8-15)19(23)26-12-18(22)20-16-11-14(21(24)25)10-9-13(16)2/h4-11,17H,3,12H2,1-2H3,(H,20,22)/t17-/m0/s1
InChIKeyKPVXFCFSUNRWLL-KRWDZBQOSA-N
MW372.38 g/mol
LogP3.24
Rot. Bonds8

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate (PubChem CID 7229794) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
PubChem CID7229794
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
SMILESCC[C@H](Oc1ccccc1)C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C19H20N2O6/c1-3-17(27-15-7-5-4-6-8-15)19(23)26-12-18(22)20-16-11-14(21(24)25)10-9-13(16)2/h4-11,17H,3,12H2,1-2H3,(H,20,22)/t17-/m0/s1
InChIKeyKPVXFCFSUNRWLL-KRWDZBQOSA-N
XLogP3.24
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.24
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] (2R)-2-phenoxybutanoate
CID 7555565
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7811029
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7229805
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7233372
N-(2-methyl-5-nitrophenyl)-2-(4-methylphenoxy)butanamide
CID 4949937
N-(2-methyl-5-nitrophenyl)-2-(3-propan-2-ylphenoxy)acetamide
CID 19176000
[2-(2-carbamoylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7233387
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7233331
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864340
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7233343
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4141908
N-(2-methoxy-5-nitrophenyl)-2-phenoxybutanamide
CID 2931263

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate (CID 7229794) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate is CC[C@H](Oc1ccccc1)C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate?
The InChIKey is KPVXFCFSUNRWLL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-3-17(27-15-7-5-4-6-8-15)19(23)26-12-18(22)20-16-11-14(21(24)25)10-9-13(16)2/h4-11,17H,3,12H2,1-2H3,(H,20,22)/t17-/m0/s1.
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate has a molecular weight of 372.38 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate is sourced from PubChem (CID 7229794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).