[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate

C19H17N3O4 — CID 7783255

IUPAC[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
SMILESC[C@@H](OC(=O)CNC(=O)c1ccccc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C19H17N3O4/c1-13(18(24)22-16-9-7-14(11-20)8-10-16)26-17(23)12-21-19(25)15-5-3-2-4-6-15/h2-10,13H,12H2,1H3,(H,21,25)(H,22,24)/t13-/m1/s1
InChIKeyLPVCZFUIIRDWJT-CYBMUJFWSA-N
MW351.36 g/mol
LogP1.86
Rot. Bonds6

About [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate (PubChem CID 7783255) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate.

Molecular Properties

Compound Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
PubChem CID7783255
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
SMILESC[C@@H](OC(=O)CNC(=O)c1ccccc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C19H17N3O4/c1-13(18(24)22-16-9-7-14(11-20)8-10-16)26-17(23)12-21-19(25)15-5-3-2-4-6-15/h2-10,13H,12H2,1H3,(H,21,25)(H,22,24)/t13-/m1/s1
InChIKeyLPVCZFUIIRDWJT-CYBMUJFWSA-N
XLogP1.86
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874817
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7227867
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827276
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884294
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363857
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884711
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoyl)benzoate
CID 167807163
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848231
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848233
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132754
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132755
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 8920281

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate?
The IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate (CID 7783255) is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate.
What is the SMILES notation for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate?
The canonical SMILES for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate is C[C@@H](OC(=O)CNC(=O)c1ccccc1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate?
The InChIKey is LPVCZFUIIRDWJT-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-13(18(24)22-16-9-7-14(11-20)8-10-16)26-17(23)12-21-19(25)15-5-3-2-4-6-15/h2-10,13H,12H2,1H3,(H,21,25)(H,22,24)/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate?
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate has a molecular weight of 351.36 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate is sourced from PubChem (CID 7783255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).