[2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate

C19H18N2O3 — CID 7266075

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
SMILESC[C@@H](CC(=O)OCC(=O)Nc1ccccc1C#N)c1ccccc1
InChIInChI=1S/C19H18N2O3/c1-14(15-7-3-2-4-8-15)11-19(23)24-13-18(22)21-17-10-6-5-9-16(17)12-20/h2-10,14H,11,13H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyZRCBWKFJUISQIZ-AWEZNQCLSA-N
MW322.36 g/mol
LogP3.23
Rot. Bonds6

About [2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate

[2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate (PubChem CID 7266075) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
PubChem CID7266075
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
SMILESC[C@@H](CC(=O)OCC(=O)Nc1ccccc1C#N)c1ccccc1
InChIInChI=1S/C19H18N2O3/c1-14(15-7-3-2-4-8-15)11-19(23)24-13-18(22)21-17-10-6-5-9-16(17)12-20/h2-10,14H,11,13H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyZRCBWKFJUISQIZ-AWEZNQCLSA-N
XLogP3.23
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228228
[2-(2-cyanoanilino)-2-oxoethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7772960
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227700
3-(4-aminophenyl)-N-(2-cyanophenyl)butanamide
CID 104502015
[2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564011
[2-(3-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227987
[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (3S)-3-phenylbutanoate
CID 7265956
[2-(2-cyanoanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 7903860
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265751
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228166
[2-(2-cyanoethylamino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265779
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 7842616

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate (CID 7266075) is [2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate is C[C@@H](CC(=O)OCC(=O)Nc1ccccc1C#N)c1ccccc1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate?
The InChIKey is ZRCBWKFJUISQIZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-14(15-7-3-2-4-8-15)11-19(23)24-13-18(22)21-17-10-6-5-9-16(17)12-20/h2-10,14H,11,13H2,1H3,(H,21,22)/t14-/m0/s1.
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate?
[2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate has a molecular weight of 322.36 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate is sourced from PubChem (CID 7266075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).