[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate

C19H20N2O5 — CID 7811029

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate
SMILESCC[C@@H](C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1C)c1ccccc1
InChIInChI=1S/C19H20N2O5/c1-3-16(14-7-5-4-6-8-14)19(23)26-12-18(22)20-17-11-15(21(24)25)10-9-13(17)2/h4-11,16H,3,12H2,1-2H3,(H,20,22)/t16-/m1/s1
InChIKeyNSHQVKWVAJAROQ-MRXNPFEDSA-N
MW356.38 g/mol
LogP3.58
Rot. Bonds7

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate (PubChem CID 7811029) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate
PubChem CID7811029
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate
SMILESCC[C@@H](C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1C)c1ccccc1
InChIInChI=1S/C19H20N2O5/c1-3-16(14-7-5-4-6-8-14)19(23)26-12-18(22)20-17-11-15(21(24)25)10-9-13(17)2/h4-11,16H,3,12H2,1-2H3,(H,20,22)/t16-/m1/s1
InChIKeyNSHQVKWVAJAROQ-MRXNPFEDSA-N
XLogP3.58
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7395085
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7229794
[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8759015
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7772205
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864340
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4141908
N-(2-methyl-4-nitrophenyl)-2-phenylbutanamide
CID 2891424
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555565
(3S)-3-(4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide
CID 1305011
N-(2-methyl-5-nitrophenyl)-2-(3-propan-2-ylphenoxy)acetamide
CID 19176000
2-(4-butan-2-ylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 4959294
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627509

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate (CID 7811029) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate is CC[C@@H](C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1C)c1ccccc1.
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate?
The InChIKey is NSHQVKWVAJAROQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-3-16(14-7-5-4-6-8-14)19(23)26-12-18(22)20-17-11-15(21(24)25)10-9-13(17)2/h4-11,16H,3,12H2,1-2H3,(H,20,22)/t16-/m1/s1.
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate has a molecular weight of 356.38 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate is sourced from PubChem (CID 7811029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).