[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(2-phenylacetyl)amino]benzoate

C25H23NO4 — CID 1342655

IUPAC[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(2-phenylacetyl)amino]benzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C25H23NO4/c1-17-8-10-20(11-9-17)24(28)18(2)30-25(29)21-12-14-22(15-13-21)26-23(27)16-19-6-4-3-5-7-19/h3-15,18H,16H2,1-2H3,(H,26,27)/t18-/m0/s1
InChIKeyMCYKOOCREMGHAY-SFHVURJKSA-N
MW401.46 g/mol
LogP4.60
Rot. Bonds7

About [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(2-phenylacetyl)amino]benzoate

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(2-phenylacetyl)amino]benzoate (PubChem CID 1342655) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(2-phenylacetyl)amino]benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(2-phenylacetyl)amino]benzoate
PubChem CID1342655
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(2-phenylacetyl)amino]benzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C25H23NO4/c1-17-8-10-20(11-9-17)24(28)18(2)30-25(29)21-12-14-22(15-13-21)26-23(27)16-19-6-4-3-5-7-19/h3-15,18H,16H2,1-2H3,(H,26,27)/t18-/m0/s1
InChIKeyMCYKOOCREMGHAY-SFHVURJKSA-N
XLogP4.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(2-phenylacetyl)amino]benzoate with MolForge

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Related Compounds

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 882656
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506398
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949828
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(4-chlorobenzoyl)amino]benzoate
CID 1217838
phenacyl 4-[[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
CID 5016828
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 40642570
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
CID 40736197
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 40728613
methyl 4-[4-[[2-(4-methylphenyl)acetyl]amino]anilino]benzoate
CID 112988583
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808218
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
CID 51980309
propan-2-yl 4-[3-(4-methylphenyl)propanoylamino]benzoate
CID 19220464

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(2-phenylacetyl)amino]benzoate?
The IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(2-phenylacetyl)amino]benzoate (CID 1342655) is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(2-phenylacetyl)amino]benzoate.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(2-phenylacetyl)amino]benzoate?
The canonical SMILES for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(2-phenylacetyl)amino]benzoate is Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(2-phenylacetyl)amino]benzoate?
The InChIKey is MCYKOOCREMGHAY-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23NO4/c1-17-8-10-20(11-9-17)24(28)18(2)30-25(29)21-12-14-22(15-13-21)26-23(27)16-19-6-4-3-5-7-19/h3-15,18H,16H2,1-2H3,(H,26,27)/t18-/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(2-phenylacetyl)amino]benzoate?
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(2-phenylacetyl)amino]benzoate has a molecular weight of 401.46 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(2-phenylacetyl)amino]benzoate is sourced from PubChem (CID 1342655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).