[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate

C20H19N3O4 — CID 8884755

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
SMILESCc1cccc(C(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C20H19N3O4/c1-13-6-5-8-15(10-13)19(25)22-14(2)20(26)27-12-18(24)23-17-9-4-3-7-16(17)11-21/h3-10,14H,12H2,1-2H3,(H,22,25)(H,23,24)/t14-/m0/s1
InChIKeyFXVLSQZHVWOSCD-AWEZNQCLSA-N
MW365.39 g/mol
LogP2.17
Rot. Bonds6

About [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate

[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate (PubChem CID 8884755) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
PubChem CID8884755
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
SMILESCc1cccc(C(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C20H19N3O4/c1-13-6-5-8-15(10-13)19(25)22-14(2)20(26)27-12-18(24)23-17-9-4-3-7-16(17)11-21/h3-10,14H,12H2,1-2H3,(H,22,25)(H,23,24)/t14-/m0/s1
InChIKeyFXVLSQZHVWOSCD-AWEZNQCLSA-N
XLogP2.17
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884724
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884835
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884745
phenacyl (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884992
[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 2455479
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 18205833
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885262
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7573583
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885264
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881486
[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191240
[2-(4-acetamidophenyl)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885301

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate (CID 8884755) is [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate is Cc1cccc(C(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccccc2C#N)c1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The InChIKey is FXVLSQZHVWOSCD-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-13-6-5-8-15(10-13)19(25)22-14(2)20(26)27-12-18(24)23-17-9-4-3-7-16(17)11-21/h3-10,14H,12H2,1-2H3,(H,22,25)(H,23,24)/t14-/m0/s1.
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate has a molecular weight of 365.39 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 8884755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).