[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate

C17H22N2O4 — CID 8855456

IUPAC[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](OC(=O)[C@@H](C)Oc1ccc(C#N)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H22N2O4/c1-11(15(20)19-17(3,4)5)23-16(21)12(2)22-14-8-6-13(10-18)7-9-14/h6-9,11-12H,1-5H3,(H,19,20)/t11-,12-/m1/s1
InChIKeyXZKYCDKEMWKPQJ-VXGBXAGGSA-N
MW318.37 g/mol
LogP2.17
Rot. Bonds5

About [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate

[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate (PubChem CID 8855456) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
PubChem CID8855456
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](OC(=O)[C@@H](C)Oc1ccc(C#N)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H22N2O4/c1-11(15(20)19-17(3,4)5)23-16(21)12(2)22-14-8-6-13(10-18)7-9-14/h6-9,11-12H,1-5H3,(H,19,20)/t11-,12-/m1/s1
InChIKeyXZKYCDKEMWKPQJ-VXGBXAGGSA-N
XLogP2.17
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855622
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8857080
[(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855281
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7977928
[(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
methyl 2-[2-(4-cyanophenoxy)propanoylamino]-2-methylpropanoate
CID 43074352
[(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
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855742
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983930
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7977765

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate (CID 8855456) is [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate is C[C@@H](OC(=O)[C@@H](C)Oc1ccc(C#N)cc1)C(=O)NC(C)(C)C.
What is the InChIKey of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The InChIKey is XZKYCDKEMWKPQJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11(15(20)19-17(3,4)5)23-16(21)12(2)22-14-8-6-13(10-18)7-9-14/h6-9,11-12H,1-5H3,(H,19,20)/t11-,12-/m1/s1.
What are the key properties of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate has a molecular weight of 318.37 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 8855456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).