[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate

C23H26N2O4 — CID 9487270

IUPAC[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESCCC[C@@H](NC(=O)[C@H](C)OC(=O)[C@@H](C)Oc1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C23H26N2O4/c1-4-8-21(19-9-6-5-7-10-19)25-22(26)16(2)29-23(27)17(3)28-20-13-11-18(15-24)12-14-20/h5-7,9-14,16-17,21H,4,8H2,1-3H3,(H,25,26)/t16-,17+,21+/m0/s1
InChIKeyFTWUUHZYKGGKSG-CSODHUTKSA-N
MW394.47 g/mol
LogP3.91
Rot. Bonds9

About [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate

[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate (PubChem CID 9487270) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
PubChem CID9487270
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESCCC[C@@H](NC(=O)[C@H](C)OC(=O)[C@@H](C)Oc1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C23H26N2O4/c1-4-8-21(19-9-6-5-7-10-19)25-22(26)16(2)29-23(27)17(3)28-20-13-11-18(15-24)12-14-20/h5-7,9-14,16-17,21H,4,8H2,1-3H3,(H,25,26)/t16-,17+,21+/m0/s1
InChIKeyFTWUUHZYKGGKSG-CSODHUTKSA-N
XLogP3.91
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate with MolForge

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Related Compounds

2-(4-cyanophenoxy)-N-(2-hydroxy-1-phenylethyl)propanamide
CID 110931128
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791202
2-(4-methylsulfonylphenoxy)-N-(1-phenylbutyl)propanamide
CID 51184920
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855622
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8856985
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855250
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8857080
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983734
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855456
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8636320
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983913
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8856174

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate (CID 9487270) is [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate is CCC[C@@H](NC(=O)[C@H](C)OC(=O)[C@@H](C)Oc1ccc(C#N)cc1)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The InChIKey is FTWUUHZYKGGKSG-CSODHUTKSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-4-8-21(19-9-6-5-7-10-19)25-22(26)16(2)29-23(27)17(3)28-20-13-11-18(15-24)12-14-20/h5-7,9-14,16-17,21H,4,8H2,1-3H3,(H,25,26)/t16-,17+,21+/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate has a molecular weight of 394.47 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 9487270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).