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

C20H22N2O4 — CID 8884724

IUPAC[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
SMILESCc1cccc(NC(=O)COC(=O)[C@H](C)NC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C20H22N2O4/c1-13-6-4-8-16(10-13)19(24)21-15(3)20(25)26-12-18(23)22-17-9-5-7-14(2)11-17/h4-11,15H,12H2,1-3H3,(H,21,24)(H,22,23)/t15-/m0/s1
InChIKeyKOEMHCPKGOHOMB-HNNXBMFYSA-N
MW354.41 g/mol
LogP2.60
Rot. Bonds6

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

[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate (PubChem CID 8884724) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
PubChem CID8884724
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
SMILESCc1cccc(NC(=O)COC(=O)[C@H](C)NC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C20H22N2O4/c1-13-6-4-8-16(10-13)19(24)21-15(3)20(25)26-12-18(23)22-17-9-5-7-14(2)11-17/h4-11,15H,12H2,1-3H3,(H,21,24)(H,22,23)/t15-/m0/s1
InChIKeyKOEMHCPKGOHOMB-HNNXBMFYSA-N
XLogP2.60
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884835
[2-(3-acetylanilino)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 4588191
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884755
phenacyl (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884992
[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-(4-acetamidophenyl)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885301
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884745
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885940
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885264
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 78605042
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884714

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate (CID 8884724) is [2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate is Cc1cccc(NC(=O)COC(=O)[C@H](C)NC(=O)c2cccc(C)c2)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The InChIKey is KOEMHCPKGOHOMB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13-6-4-8-16(10-13)19(24)21-15(3)20(25)26-12-18(23)22-17-9-5-7-14(2)11-17/h4-11,15H,12H2,1-3H3,(H,21,24)(H,22,23)/t15-/m0/s1.
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate has a molecular weight of 354.41 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 8884724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).