[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate

C19H19N3O7 — CID 55417869

IUPAC[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
SMILESCC(OC(=O)COc1ccccc1[N+](=O)[O-])C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C19H19N3O7/c1-13(18(24)21-19(25)20-11-14-7-3-2-4-8-14)29-17(23)12-28-16-10-6-5-9-15(16)22(26)27/h2-10,13H,11-12H2,1H3,(H2,20,21,24,25)
InChIKeyPVCIQAQZTSZOBF-UHFFFAOYSA-N
MW401.38 g/mol
LogP1.93
Rot. Bonds8

About [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate

[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate (PubChem CID 55417869) has the molecular formula C19H19N3O7 and a molecular weight of 401.38 g/mol. Its IUPAC name is [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
PubChem CID55417869
Molecular FormulaC19H19N3O7
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
SMILESCC(OC(=O)COc1ccccc1[N+](=O)[O-])C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C19H19N3O7/c1-13(18(24)21-19(25)20-11-14-7-3-2-4-8-14)29-17(23)12-28-16-10-6-5-9-15(16)22(26)27/h2-10,13H,11-12H2,1H3,(H2,20,21,24,25)
InChIKeyPVCIQAQZTSZOBF-UHFFFAOYSA-N
XLogP1.93
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 51.93
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

[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate
CID 7889857
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788780
(2S)-N-(benzylcarbamoyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941527
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 42968431
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575873
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 4187033
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788772
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 46790063
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-ethoxyphenoxy)acetate
CID 7844573
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061481
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958349
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenoxy)acetate
CID 9140232

Frequently Asked Questions

What is the IUPAC name of [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate (CID 55417869) is [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate is CC(OC(=O)COc1ccccc1[N+](=O)[O-])C(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
The InChIKey is PVCIQAQZTSZOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O7/c1-13(18(24)21-19(25)20-11-14-7-3-2-4-8-14)29-17(23)12-28-16-10-6-5-9-15(16)22(26)27/h2-10,13H,11-12H2,1H3,(H2,20,21,24,25).
What are the key properties of [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate has a molecular weight of 401.38 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 55417869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).