[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate

C17H22N2O4 — CID 8855622

IUPAC[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESCC(C)CNC(=O)[C@@H](C)OC(=O)[C@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C17H22N2O4/c1-11(2)10-19-16(20)12(3)23-17(21)13(4)22-15-7-5-14(9-18)6-8-15/h5-8,11-13H,10H2,1-4H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyZCQBTWAEYFPNJQ-OLZOCXBDSA-N
MW318.37 g/mol
LogP2.03
Rot. Bonds7

About [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate

[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 8855622) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID8855622
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESCC(C)CNC(=O)[C@@H](C)OC(=O)[C@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C17H22N2O4/c1-11(2)10-19-16(20)12(3)23-17(21)13(4)22-15-7-5-14(9-18)6-8-15/h5-8,11-13H,10H2,1-4H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyZCQBTWAEYFPNJQ-OLZOCXBDSA-N
XLogP2.03
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983654
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855456
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8856174
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855250
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983854
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8857080
(2S)-3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 107833675
3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 66167287
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8856985
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983859
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791202
[(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855281

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate (CID 8855622) is [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate is CC(C)CNC(=O)[C@@H](C)OC(=O)[C@H](C)Oc1ccc(C#N)cc1.
What is the InChIKey of [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is ZCQBTWAEYFPNJQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11(2)10-19-16(20)12(3)23-17(21)13(4)22-15-7-5-14(9-18)6-8-15/h5-8,11-13H,10H2,1-4H3,(H,19,20)/t12-,13+/m1/s1.
What are the key properties of [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 318.37 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 8855622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).