[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate

C20H20Cl2N2O4 — CID 18205833

IUPAC[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
SMILESCc1cccc(C(=O)N[C@@H](C)C(=O)OCC(=O)Nc2c(Cl)ccc(C)c2Cl)c1
InChIInChI=1S/C20H20Cl2N2O4/c1-11-5-4-6-14(9-11)19(26)23-13(3)20(27)28-10-16(25)24-18-15(21)8-7-12(2)17(18)22/h4-9,13H,10H2,1-3H3,(H,23,26)(H,24,25)/t13-/m0/s1
InChIKeyBJTVCVJUOJPDHX-ZDUSSCGKSA-N
MW423.30 g/mol
LogP3.91
Rot. Bonds6

About [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate

[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate (PubChem CID 18205833) has the molecular formula C20H20Cl2N2O4 and a molecular weight of 423.30 g/mol. Its IUPAC name is [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
PubChem CID18205833
Molecular FormulaC20H20Cl2N2O4
Molecular Weight423.30 g/mol
Exact Mass422.08
IUPAC Name[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
SMILESCc1cccc(C(=O)N[C@@H](C)C(=O)OCC(=O)Nc2c(Cl)ccc(C)c2Cl)c1
InChIInChI=1S/C20H20Cl2N2O4/c1-11-5-4-6-14(9-11)19(26)23-13(3)20(27)28-10-16(25)24-18-15(21)8-7-12(2)17(18)22/h4-9,13H,10H2,1-3H3,(H,23,26)(H,24,25)/t13-/m0/s1
InChIKeyBJTVCVJUOJPDHX-ZDUSSCGKSA-N
XLogP3.91
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate with MolForge

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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-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884714
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884755
phenacyl (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884992
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885262
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 16565506
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884745
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885264
[2-(4-acetamidophenyl)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885301
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806685
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 8753112

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The IUPAC name of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate (CID 18205833) is [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate.
What is the SMILES notation for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The canonical SMILES for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate is Cc1cccc(C(=O)N[C@@H](C)C(=O)OCC(=O)Nc2c(Cl)ccc(C)c2Cl)c1.
What is the InChIKey of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The InChIKey is BJTVCVJUOJPDHX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4/c1-11-5-4-6-14(9-11)19(26)23-13(3)20(27)28-10-16(25)24-18-15(21)8-7-12(2)17(18)22/h4-9,13H,10H2,1-3H3,(H,23,26)(H,24,25)/t13-/m0/s1.
What are the key properties of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate has a molecular weight of 423.30 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 18205833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).