[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C22H23N3O5 — CID 8521037

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESC[C@H](OC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C22H23N3O5/c1-14(19(26)25-18-11-6-5-8-16(18)13-23)29-20(27)15-9-7-10-17(12-15)24-21(28)30-22(2,3)4/h5-12,14H,1-4H3,(H,24,28)(H,25,26)/t14-/m0/s1
InChIKeyIOZZMGMWAUPIFM-AWEZNQCLSA-N
MW409.44 g/mol
LogP4.09
Rot. Bonds5

About [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 8521037) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID8521037
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESC[C@H](OC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C22H23N3O5/c1-14(19(26)25-18-11-6-5-8-16(18)13-23)29-20(27)15-9-7-10-17(12-15)24-21(28)30-22(2,3)4/h5-12,14H,1-4H3,(H,24,28)(H,25,26)/t14-/m0/s1
InChIKeyIOZZMGMWAUPIFM-AWEZNQCLSA-N
XLogP4.09
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Related Compounds

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986057
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27804147
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520981
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864771
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383794
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520999
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383790
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
CID 55541712
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647080
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521071
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708096

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 8521037) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is C[C@H](OC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is IOZZMGMWAUPIFM-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-14(19(26)25-18-11-6-5-8-16(18)13-23)29-20(27)15-9-7-10-17(12-15)24-21(28)30-22(2,3)4/h5-12,14H,1-4H3,(H,24,28)(H,25,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 409.44 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 8521037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).