[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate

C21H24N2O4 — CID 7969054

IUPAC[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C21H24N2O4/c1-13(2)16-5-7-17(8-6-16)21(26)27-14(3)20(25)23-19-11-9-18(10-12-19)22-15(4)24/h5-14H,1-4H3,(H,22,24)(H,23,25)/t14-/m0/s1
InChIKeyGTQBQOKJNOBYEG-AWEZNQCLSA-N
MW368.43 g/mol
LogP3.95
Rot. Bonds6

About [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate (PubChem CID 7969054) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
PubChem CID7969054
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C21H24N2O4/c1-13(2)16-5-7-17(8-6-16)21(26)27-14(3)20(25)23-19-11-9-18(10-12-19)22-15(4)24/h5-14H,1-4H3,(H,22,24)(H,23,25)/t14-/m0/s1
InChIKeyGTQBQOKJNOBYEG-AWEZNQCLSA-N
XLogP3.95
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate with MolForge

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Related Compounds

[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-methylbenzoate
CID 7972023
[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] pyridine-4-carboxylate
CID 23971941
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671626
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 16520835
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753033
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7193006
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744361
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838301
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949676
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7838042
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 2505187

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate?
The IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate (CID 7969054) is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate?
The canonical SMILES for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate is CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate?
The InChIKey is GTQBQOKJNOBYEG-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-13(2)16-5-7-17(8-6-16)21(26)27-14(3)20(25)23-19-11-9-18(10-12-19)22-15(4)24/h5-14H,1-4H3,(H,22,24)(H,23,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate?
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate has a molecular weight of 368.43 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate is sourced from PubChem (CID 7969054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).