[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

C22H25ClN2O4 — CID 7531958

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)cc1
InChIInChI=1S/C22H25ClN2O4/c1-13(2)19(25-21(27)17-7-5-6-8-18(17)23)22(28)29-15(4)20(26)24-16-11-9-14(3)10-12-16/h5-13,15,19H,1-4H3,(H,24,26)(H,25,27)/t15-,19-/m0/s1
InChIKeyICBHDYINAHMQAO-KXBFYZLASA-N
MW416.91 g/mol
LogP3.97
Rot. Bonds7

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 7531958) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID7531958
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)cc1
InChIInChI=1S/C22H25ClN2O4/c1-13(2)19(25-21(27)17-7-5-6-8-18(17)23)22(28)29-15(4)20(26)24-16-11-9-14(3)10-12-16/h5-13,15,19H,1-4H3,(H,24,26)(H,25,27)/t15-,19-/m0/s1
InChIKeyICBHDYINAHMQAO-KXBFYZLASA-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 [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 9400164
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573360
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 26194169
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570790
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7532100
[(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847924
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 16564499
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 41153036
[1-(4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55935157
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 16564655
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8564796
2-methyl-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51149358

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (CID 7531958) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is ICBHDYINAHMQAO-KXBFYZLASA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-13(2)19(25-21(27)17-7-5-6-8-18(17)23)22(28)29-15(4)20(26)24-16-11-9-14(3)10-12-16/h5-13,15,19H,1-4H3,(H,24,26)(H,25,27)/t15-,19-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate 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 [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7531958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).