[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate

C22H25NO5 — CID 40747138

IUPAC[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)O[C@@H](C)C(=O)c2ccc(NC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C22H25NO5/c1-14(2)22(26)23-18-9-7-17(8-10-18)21(25)15(3)28-20(24)13-16-5-11-19(27-4)12-6-16/h5-12,14-15H,13H2,1-4H3,(H,23,26)/t15-/m0/s1
InChIKeyJZAOKNFJTZQYBO-HNNXBMFYSA-N
MW383.44 g/mol
LogP3.65
Rot. Bonds8

About [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate

[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate (PubChem CID 40747138) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
PubChem CID40747138
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)O[C@@H](C)C(=O)c2ccc(NC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C22H25NO5/c1-14(2)22(26)23-18-9-7-17(8-10-18)21(25)15(3)28-20(24)13-16-5-11-19(27-4)12-6-16/h5-12,14-15H,13H2,1-4H3,(H,23,26)/t15-/m0/s1
InChIKeyJZAOKNFJTZQYBO-HNNXBMFYSA-N
XLogP3.65
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
CID 55366835
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 9060989
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968901
[(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 9455625
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
CID 7705021
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 7759142
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(4-methoxyphenyl)acetate
CID 8011572
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 46810368
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
CID 55366461
2-methyl-N-[4-[(2R)-2-(4-propanoylphenoxy)propanoyl]phenyl]propanamide
CID 39949041
[(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate
CID 9487294
N-[3-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 46475613

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate?
The IUPAC name of [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate (CID 40747138) is [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)O[C@@H](C)C(=O)c2ccc(NC(=O)C(C)C)cc2)cc1.
What is the InChIKey of [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate?
The InChIKey is JZAOKNFJTZQYBO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-14(2)22(26)23-18-9-7-17(8-10-18)21(25)15(3)28-20(24)13-16-5-11-19(27-4)12-6-16/h5-12,14-15H,13H2,1-4H3,(H,23,26)/t15-/m0/s1.
What are the key properties of [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate?
[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate has a molecular weight of 383.44 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 40747138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).