[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (3S)-3-phenylbutanoate

C26H27NO4 — CID 7227844

IUPAC[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (3S)-3-phenylbutanoate
SMILESC[C@@H](OC(=O)C[C@H](C)c1ccccc1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H27NO4/c1-19(22-11-7-4-8-12-22)17-25(28)31-20(2)26(29)27-23-13-15-24(16-14-23)30-18-21-9-5-3-6-10-21/h3-16,19-20H,17-18H2,1-2H3,(H,27,29)/t19-,20+/m0/s1
InChIKeyWEKDFMIJZIQQJJ-VQTJNVASSA-N
MW417.51 g/mol
LogP5.33
Rot. Bonds9

About [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (3S)-3-phenylbutanoate

[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (3S)-3-phenylbutanoate (PubChem CID 7227844) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (3S)-3-phenylbutanoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (3S)-3-phenylbutanoate
PubChem CID7227844
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (3S)-3-phenylbutanoate
SMILESC[C@@H](OC(=O)C[C@H](C)c1ccccc1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H27NO4/c1-19(22-11-7-4-8-12-22)17-25(28)31-20(2)26(29)27-23-13-15-24(16-14-23)30-18-21-9-5-3-6-10-21/h3-16,19-20H,17-18H2,1-2H3,(H,27,29)/t19-,20+/m0/s1
InChIKeyWEKDFMIJZIQQJJ-VQTJNVASSA-N
XLogP5.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (3S)-3-phenylbutanoate with MolForge

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Related Compounds

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7227867
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] benzoate
CID 7514975
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 2-(4-fluorophenyl)acetate
CID 7759131
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-phenylbutanoate
CID 16504393
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-methoxybenzoate
CID 7872698
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] pyridine-2-carboxylate
CID 7866567
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 2,6-difluorobenzoate
CID 7725700
(2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 98384376
(2S)-2-(4-chlorophenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 9233741
[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 42975575
3-[4-(2-phenylmethoxypropanoylamino)phenyl]butanoic acid
CID 113419980
2-(carbamoylamino)-N-(4-phenylmethoxyphenyl)propanamide
CID 4638854

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (3S)-3-phenylbutanoate?
The IUPAC name of [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (3S)-3-phenylbutanoate (CID 7227844) is [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (3S)-3-phenylbutanoate.
What is the SMILES notation for [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (3S)-3-phenylbutanoate?
The canonical SMILES for [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (3S)-3-phenylbutanoate is C[C@@H](OC(=O)C[C@H](C)c1ccccc1)C(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (3S)-3-phenylbutanoate?
The InChIKey is WEKDFMIJZIQQJJ-VQTJNVASSA-N. The full InChI is InChI=1S/C26H27NO4/c1-19(22-11-7-4-8-12-22)17-25(28)31-20(2)26(29)27-23-13-15-24(16-14-23)30-18-21-9-5-3-6-10-21/h3-16,19-20H,17-18H2,1-2H3,(H,27,29)/t19-,20+/m0/s1.
What are the key properties of [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (3S)-3-phenylbutanoate?
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (3S)-3-phenylbutanoate has a molecular weight of 417.51 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (3S)-3-phenylbutanoate is sourced from PubChem (CID 7227844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).