[2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate

C21H23ClN2O4 — CID 7573284

IUPAC[2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
SMILESCc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)Nc1ccccc1Cl)C(C)C
InChIInChI=1S/C21H23ClN2O4/c1-13(2)19(24-20(26)15-9-5-4-8-14(15)3)21(27)28-12-18(25)23-17-11-7-6-10-16(17)22/h4-11,13,19H,12H2,1-3H3,(H,23,25)(H,24,26)/t19-/m0/s1
InChIKeyWWAPGBLPDPAJGO-IBGZPJMESA-N
MW402.88 g/mol
LogP3.58
Rot. Bonds7

About [2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate

[2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate (PubChem CID 7573284) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
PubChem CID7573284
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
SMILESCc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)Nc1ccccc1Cl)C(C)C
InChIInChI=1S/C21H23ClN2O4/c1-13(2)19(24-20(26)15-9-5-4-8-14(15)3)21(27)28-12-18(25)23-17-11-7-6-10-16(17)22/h4-11,13,19H,12H2,1-3H3,(H,23,25)(H,24,26)/t19-/m0/s1
InChIKeyWWAPGBLPDPAJGO-IBGZPJMESA-N
XLogP3.58
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate 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-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848617
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848655
[2-(2-nitroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573306
[2-(4-iodo-2-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 16564490
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 40856169
[2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570560
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573318
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 55936756
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 42901361
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 40704678
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55936058
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 2378628

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate (CID 7573284) is [2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate is Cc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)Nc1ccccc1Cl)C(C)C.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The InChIKey is WWAPGBLPDPAJGO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-13(2)19(24-20(26)15-9-5-4-8-14(15)3)21(27)28-12-18(25)23-17-11-7-6-10-16(17)22/h4-11,13,19H,12H2,1-3H3,(H,23,25)(H,24,26)/t19-/m0/s1.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
[2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate has a molecular weight of 402.88 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 7573284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).