[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate

C17H21N3O5 — CID 8857080

IUPAC[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESCC(C)NC(=O)NC(=O)[C@H](C)OC(=O)[C@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C17H21N3O5/c1-10(2)19-17(23)20-15(21)11(3)25-16(22)12(4)24-14-7-5-13(9-18)6-8-14/h5-8,10-12H,1-4H3,(H2,19,20,21,23)/t11-,12-/m0/s1
InChIKeyNCHBEVKYXHAMLG-RYUDHWBXSA-N
MW347.37 g/mol
LogP1.49
Rot. Bonds6

About [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 8857080) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID8857080
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESCC(C)NC(=O)NC(=O)[C@H](C)OC(=O)[C@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C17H21N3O5/c1-10(2)19-17(23)20-15(21)11(3)25-16(22)12(4)24-14-7-5-13(9-18)6-8-14/h5-8,10-12H,1-4H3,(H2,19,20,21,23)/t11-,12-/m0/s1
InChIKeyNCHBEVKYXHAMLG-RYUDHWBXSA-N
XLogP1.49
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 9061605
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8856985
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855456
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855622
2-[4-(4-cyanophenyl)phenoxy]-N-propan-2-ylpropanamide
CID 51183672
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855250
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983859
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983615
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791202
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983734
[(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855281
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983930

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate (CID 8857080) is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate is CC(C)NC(=O)NC(=O)[C@H](C)OC(=O)[C@H](C)Oc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is NCHBEVKYXHAMLG-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-10(2)19-17(23)20-15(21)11(3)25-16(22)12(4)24-14-7-5-13(9-18)6-8-14/h5-8,10-12H,1-4H3,(H2,19,20,21,23)/t11-,12-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 347.37 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 8857080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).