[1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate

C23H28N2O5 — CID 16565676

IUPAC[1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
SMILESCOc1ccccc1NC(=O)C(C)OC(=O)[C@@H](NC(=O)c1ccccc1C)C(C)C
InChIInChI=1S/C23H28N2O5/c1-14(2)20(25-22(27)17-11-7-6-10-15(17)3)23(28)30-16(4)21(26)24-18-12-8-9-13-19(18)29-5/h6-14,16,20H,1-5H3,(H,24,26)(H,25,27)/t16?,20-/m0/s1
InChIKeyZCCUGMZXBHPZPY-FZCLLLDFSA-N
MW412.49 g/mol
LogP3.33
Rot. Bonds8

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

[1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate (PubChem CID 16565676) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
PubChem CID16565676
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name[1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
SMILESCOc1ccccc1NC(=O)C(C)OC(=O)[C@@H](NC(=O)c1ccccc1C)C(C)C
InChIInChI=1S/C23H28N2O5/c1-14(2)20(25-22(27)17-11-7-6-10-15(17)3)23(28)30-16(4)21(26)24-18-12-8-9-13-19(18)29-5/h6-14,16,20H,1-5H3,(H,24,26)(H,25,27)/t16?,20-/m0/s1
InChIKeyZCCUGMZXBHPZPY-FZCLLLDFSA-N
XLogP3.33
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8564796
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 26194169
[(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847924
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573360
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 41153036
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847927
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848727
[(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
N-[1-(5-fluoro-2-methoxyanilino)-1-oxopropan-2-yl]-2-methylbenzamide
CID 134351040
2-methoxy-N-[1-(2-methylanilino)-1-oxopropan-2-yl]benzamide
CID 46745823
[1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 16564877

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The IUPAC name of [1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate (CID 16565676) is [1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The canonical SMILES for [1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate is COc1ccccc1NC(=O)C(C)OC(=O)[C@@H](NC(=O)c1ccccc1C)C(C)C.
What is the InChIKey of [1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The InChIKey is ZCCUGMZXBHPZPY-FZCLLLDFSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-14(2)20(25-22(27)17-11-7-6-10-15(17)3)23(28)30-16(4)21(26)24-18-12-8-9-13-19(18)29-5/h6-14,16,20H,1-5H3,(H,24,26)(H,25,27)/t16?,20-/m0/s1.
What are the key properties of [1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
[1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate has a molecular weight of 412.49 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 16565676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).