[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate

C24H22N2O5 — CID 7949676

IUPAC[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C24H22N2O5/c1-16(30-24(29)18-8-10-19(11-9-18)25-17(2)27)23(28)26-20-12-14-22(15-13-20)31-21-6-4-3-5-7-21/h3-16H,1-2H3,(H,25,27)(H,26,28)/t16-/m0/s1
InChIKeyPUYOIEKPWSBHGF-INIZCTEOSA-N
MW418.45 g/mol
LogP4.62
Rot. Bonds7

About [(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate

[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate (PubChem CID 7949676) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate
PubChem CID7949676
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C24H22N2O5/c1-16(30-24(29)18-8-10-19(11-9-18)25-17(2)27)23(28)26-20-12-14-22(15-13-20)31-21-6-4-3-5-7-21/h3-16H,1-2H3,(H,25,27)(H,26,28)/t16-/m0/s1
InChIKeyPUYOIEKPWSBHGF-INIZCTEOSA-N
XLogP4.62
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7838042
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-hydroxybenzoate
CID 2394055
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate
CID 2413524
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791759
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 42978874
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7193006
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate
CID 55475500
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate
CID 3451323
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 1409891
4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296552
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700545
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23860171

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate?
The IUPAC name of [(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate (CID 7949676) is [(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate?
The InChIKey is PUYOIEKPWSBHGF-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-16(30-24(29)18-8-10-19(11-9-18)25-17(2)27)23(28)26-20-12-14-22(15-13-20)31-21-6-4-3-5-7-21/h3-16H,1-2H3,(H,25,27)(H,26,28)/t16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate?
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate has a molecular weight of 418.45 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate is sourced from PubChem (CID 7949676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).