[2-(3-cyanoanilino)-2-oxoethyl] 2-benzamido-3-hydroxypropanoate

C19H17N3O5 — CID 55884950

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 2-benzamido-3-hydroxypropanoate
SMILESN#Cc1cccc(NC(=O)COC(=O)C(CO)NC(=O)c2ccccc2)c1
InChIInChI=1S/C19H17N3O5/c20-10-13-5-4-8-15(9-13)21-17(24)12-27-19(26)16(11-23)22-18(25)14-6-2-1-3-7-14/h1-9,16,23H,11-12H2,(H,21,24)(H,22,25)
InChIKeyNOSBAXZJUFUOIE-UHFFFAOYSA-N
MW367.36 g/mol
LogP0.83
Rot. Bonds7

About [2-(3-cyanoanilino)-2-oxoethyl] 2-benzamido-3-hydroxypropanoate

[2-(3-cyanoanilino)-2-oxoethyl] 2-benzamido-3-hydroxypropanoate (PubChem CID 55884950) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 2-benzamido-3-hydroxypropanoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 2-benzamido-3-hydroxypropanoate
PubChem CID55884950
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 2-benzamido-3-hydroxypropanoate
SMILESN#Cc1cccc(NC(=O)COC(=O)C(CO)NC(=O)c2ccccc2)c1
InChIInChI=1S/C19H17N3O5/c20-10-13-5-4-8-15(9-13)21-17(24)12-27-19(26)16(11-23)22-18(25)14-6-2-1-3-7-14/h1-9,16,23H,11-12H2,(H,21,24)(H,22,25)
InChIKeyNOSBAXZJUFUOIE-UHFFFAOYSA-N
XLogP0.83
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 8921393
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806663
[2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772994
[2-(3-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227987
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606426
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 7571922
[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597744
N-(3-cyanophenyl)-2-phenylacetamide
CID 729975
[2-(3-cyanoanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 9272266
[2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854141
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-benzamido-3-hydroxypropanoate
CID 55884813

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-benzamido-3-hydroxypropanoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-benzamido-3-hydroxypropanoate (CID 55884950) is [2-(3-cyanoanilino)-2-oxoethyl] 2-benzamido-3-hydroxypropanoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 2-benzamido-3-hydroxypropanoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 2-benzamido-3-hydroxypropanoate is N#Cc1cccc(NC(=O)COC(=O)C(CO)NC(=O)c2ccccc2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 2-benzamido-3-hydroxypropanoate?
The InChIKey is NOSBAXZJUFUOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c20-10-13-5-4-8-15(9-13)21-17(24)12-27-19(26)16(11-23)22-18(25)14-6-2-1-3-7-14/h1-9,16,23H,11-12H2,(H,21,24)(H,22,25).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 2-benzamido-3-hydroxypropanoate?
[2-(3-cyanoanilino)-2-oxoethyl] 2-benzamido-3-hydroxypropanoate has a molecular weight of 367.36 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 2-benzamido-3-hydroxypropanoate is sourced from PubChem (CID 55884950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).