[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate

C19H18N2O7 — CID 7788772

IUPAC[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)COc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H18N2O7/c1-12(22)14-7-9-15(10-8-14)20-19(24)13(2)28-18(23)11-27-17-6-4-3-5-16(17)21(25)26/h3-10,13H,11H2,1-2H3,(H,20,24)/t13-/m0/s1
InChIKeyUMQDAJWJYSHABC-ZDUSSCGKSA-N
MW386.36 g/mol
LogP2.75
Rot. Bonds8

About [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate (PubChem CID 7788772) has the molecular formula C19H18N2O7 and a molecular weight of 386.36 g/mol. Its IUPAC name is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
PubChem CID7788772
Molecular FormulaC19H18N2O7
Molecular Weight386.36 g/mol
Exact Mass386.11
IUPAC Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)COc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H18N2O7/c1-12(22)14-7-9-15(10-8-14)20-19(24)13(2)28-18(23)11-27-17-6-4-3-5-16(17)21(25)26/h3-10,13H,11H2,1-2H3,(H,20,24)/t13-/m0/s1
InChIKeyUMQDAJWJYSHABC-ZDUSSCGKSA-N
XLogP2.75
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
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

[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788780
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9274527
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 8526697
N-(4-acetylphenyl)-2-(2-nitrophenoxy)acetamide
CID 717260
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 4187033
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9275899
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 42968431
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-ethoxyphenoxy)acetate
CID 7844573
N-(4-acetamidophenyl)-2-(2-nitrophenoxy)propanamide
CID 4810380
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenoxy)acetate
CID 9140232
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8015315
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate
CID 8765865

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate (CID 7788772) is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate is CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)COc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
The InChIKey is UMQDAJWJYSHABC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N2O7/c1-12(22)14-7-9-15(10-8-14)20-19(24)13(2)28-18(23)11-27-17-6-4-3-5-16(17)21(25)26/h3-10,13H,11H2,1-2H3,(H,20,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate has a molecular weight of 386.36 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 7788772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).