[2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate

C21H22N2O3 — CID 7772994

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate
SMILESCC[C@@H](C)[C@H](C(=O)OCC(=O)Nc1cccc(C#N)c1)c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-3-15(2)20(17-9-5-4-6-10-17)21(25)26-14-19(24)23-18-11-7-8-16(12-18)13-22/h4-12,15,20H,3,14H2,1-2H3,(H,23,24)/t15-,20+/m1/s1
InChIKeyYQJRPRBJCJRASU-QRWLVFNGSA-N
MW350.42 g/mol
LogP3.87
Rot. Bonds7

About [2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate

[2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate (PubChem CID 7772994) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate
PubChem CID7772994
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate
SMILESCC[C@@H](C)[C@H](C(=O)OCC(=O)Nc1cccc(C#N)c1)c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-3-15(2)20(17-9-5-4-6-10-17)21(25)26-14-19(24)23-18-11-7-8-16(12-18)13-22/h4-12,15,20H,3,14H2,1-2H3,(H,23,24)/t15-,20+/m1/s1
InChIKeyYQJRPRBJCJRASU-QRWLVFNGSA-N
XLogP3.87
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772708
[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133370
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
[2-(3-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227987
[2-(4-acetamidoanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7773183
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806663
[2-(2-cyanoanilino)-2-oxoethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7772960
N-(3-cyanophenyl)-3-(1-phenylethoxy)propanamide
CID 43824378
[2-oxo-2-(phenylcarbamoylamino)ethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 8970656
[2-(4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7773210
[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597744
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606426

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate (CID 7772994) is [2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate is CC[C@@H](C)[C@H](C(=O)OCC(=O)Nc1cccc(C#N)c1)c1ccccc1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate?
The InChIKey is YQJRPRBJCJRASU-QRWLVFNGSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-3-15(2)20(17-9-5-4-6-10-17)21(25)26-14-19(24)23-18-11-7-8-16(12-18)13-22/h4-12,15,20H,3,14H2,1-2H3,(H,23,24)/t15-,20+/m1/s1.
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate?
[2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate has a molecular weight of 350.42 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate is sourced from PubChem (CID 7772994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).