[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-formylphenoxy)acetate

C24H21NO5 — CID 8608700

IUPAC[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-formylphenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccccc1C=O)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C24H21NO5/c1-17(30-23(27)16-29-22-14-8-5-11-19(22)15-26)24(28)25-21-13-7-6-12-20(21)18-9-3-2-4-10-18/h2-15,17H,16H2,1H3,(H,25,28)/t17-/m0/s1
InChIKeyHXSDCMKUGQNHOV-KRWDZBQOSA-N
MW403.43 g/mol
LogP4.12
Rot. Bonds8

About [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-formylphenoxy)acetate

[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-formylphenoxy)acetate (PubChem CID 8608700) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-formylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-formylphenoxy)acetate
PubChem CID8608700
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-formylphenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccccc1C=O)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C24H21NO5/c1-17(30-23(27)16-29-22-14-8-5-11-19(22)15-26)24(28)25-21-13-7-6-12-20(21)18-9-3-2-4-10-18/h2-15,17H,16H2,1H3,(H,25,28)/t17-/m0/s1
InChIKeyHXSDCMKUGQNHOV-KRWDZBQOSA-N
XLogP4.12
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 7854072
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-chlorophenoxy)acetate
CID 7847274
(2S)-2-(2-formylphenoxy)-N-(2-phenylphenyl)propanamide
CID 7762821
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-phenoxyacetate
CID 7980293
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 42968431
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609191
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791471
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609162
[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609105
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-ethylphenoxy)acetate
CID 18273755
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608468
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609129

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-formylphenoxy)acetate?
The IUPAC name of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-formylphenoxy)acetate (CID 8608700) is [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-formylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-formylphenoxy)acetate?
The canonical SMILES for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-formylphenoxy)acetate is C[C@H](OC(=O)COc1ccccc1C=O)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-formylphenoxy)acetate?
The InChIKey is HXSDCMKUGQNHOV-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21NO5/c1-17(30-23(27)16-29-22-14-8-5-11-19(22)15-26)24(28)25-21-13-7-6-12-20(21)18-9-3-2-4-10-18/h2-15,17H,16H2,1H3,(H,25,28)/t17-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-formylphenoxy)acetate?
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-formylphenoxy)acetate has a molecular weight of 403.43 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-formylphenoxy)acetate is sourced from PubChem (CID 8608700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).