[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate

C22H25ClN2O4 — CID 7573360

IUPAC[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
SMILESCc1ccccc1C(=O)N[C@H](C(=O)O[C@H](C)C(=O)Nc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C22H25ClN2O4/c1-13(2)19(25-21(27)18-8-6-5-7-14(18)3)22(28)29-15(4)20(26)24-17-11-9-16(23)10-12-17/h5-13,15,19H,1-4H3,(H,24,26)(H,25,27)/t15-,19+/m1/s1
InChIKeyMJABTUJOWASTLK-BEFAXECRSA-N
MW416.91 g/mol
LogP3.97
Rot. Bonds7

About [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate (PubChem CID 7573360) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
PubChem CID7573360
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
SMILESCc1ccccc1C(=O)N[C@H](C(=O)O[C@H](C)C(=O)Nc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C22H25ClN2O4/c1-13(2)19(25-21(27)18-8-6-5-7-14(18)3)22(28)29-15(4)20(26)24-17-11-9-16(23)10-12-17/h5-13,15,19H,1-4H3,(H,24,26)(H,25,27)/t15-,19+/m1/s1
InChIKeyMJABTUJOWASTLK-BEFAXECRSA-N
XLogP3.97
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate with MolForge

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 26194169
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 41153036
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531958
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 9400164
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8564796
[1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 16565676
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570790
[(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847924
2-methyl-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51149358
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 26006641
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8565220
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 16564655

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The IUPAC name of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate (CID 7573360) is [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The canonical SMILES for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate is Cc1ccccc1C(=O)N[C@H](C(=O)O[C@H](C)C(=O)Nc1ccc(Cl)cc1)C(C)C.
What is the InChIKey of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The InChIKey is MJABTUJOWASTLK-BEFAXECRSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-13(2)19(25-21(27)18-8-6-5-7-14(18)3)22(28)29-15(4)20(26)24-17-11-9-16(23)10-12-17/h5-13,15,19H,1-4H3,(H,24,26)(H,25,27)/t15-,19+/m1/s1.
What are the key properties of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate has a molecular weight of 416.91 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 7573360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).