[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 4-cyanobenzoate

C24H20N2O3 — CID 8018489

IUPAC[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
SMILESC[C@H](OC(=O)c1ccc(C#N)cc1)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20N2O3/c1-17(29-24(28)21-14-12-18(16-25)13-15-21)23(27)26-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,17,22H,1H3,(H,26,27)/t17-/m0/s1
InChIKeyYTSRVQOQWXEHJE-KRWDZBQOSA-N
MW384.44 g/mol
LogP4.01
Rot. Bonds6

About [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 4-cyanobenzoate

[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 4-cyanobenzoate (PubChem CID 8018489) has the molecular formula C24H20N2O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 4-cyanobenzoate.

Molecular Properties

Compound Name[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
PubChem CID8018489
Molecular FormulaC24H20N2O3
Molecular Weight384.44 g/mol
Exact Mass384.15
IUPAC Name[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
SMILESC[C@H](OC(=O)c1ccc(C#N)cc1)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20N2O3/c1-17(29-24(28)21-14-12-18(16-25)13-15-21)23(27)26-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,17,22H,1H3,(H,26,27)/t17-/m0/s1
InChIKeyYTSRVQOQWXEHJE-KRWDZBQOSA-N
XLogP4.01
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-cyanobenzoate
CID 46810093
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate
CID 2413524
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671626
4-cyano-N-[(4-ethoxyphenyl)-phenylmethyl]benzamide
CID 55659561
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 3976033
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7769143
[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7554365
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 22110181
[(1S)-1-cyanoethyl] 4-cyanobenzoate
CID 2592494
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927150
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783859

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 4-cyanobenzoate?
The IUPAC name of [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 4-cyanobenzoate (CID 8018489) is [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 4-cyanobenzoate.
What is the SMILES notation for [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 4-cyanobenzoate?
The canonical SMILES for [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 4-cyanobenzoate is C[C@H](OC(=O)c1ccc(C#N)cc1)C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 4-cyanobenzoate?
The InChIKey is YTSRVQOQWXEHJE-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H20N2O3/c1-17(29-24(28)21-14-12-18(16-25)13-15-21)23(27)26-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,17,22H,1H3,(H,26,27)/t17-/m0/s1.
What are the key properties of [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 4-cyanobenzoate?
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 4-cyanobenzoate has a molecular weight of 384.44 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 4-cyanobenzoate is sourced from PubChem (CID 8018489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).