[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate

C18H19N3O4 — CID 7983949

IUPAC[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)N[C@](C)(C#N)C1CC1
InChIInChI=1S/C18H19N3O4/c1-12(25-15-7-3-13(9-19)4-8-15)17(23)24-10-16(22)21-18(2,11-20)14-5-6-14/h3-4,7-8,12,14H,5-6,10H2,1-2H3,(H,21,22)/t12-,18+/m0/s1
InChIKeyAKOHBISEYSKSPR-KPZWWZAWSA-N
MW341.37 g/mol
LogP1.68
Rot. Bonds7

About [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 7983949) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID7983949
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)N[C@](C)(C#N)C1CC1
InChIInChI=1S/C18H19N3O4/c1-12(25-15-7-3-13(9-19)4-8-15)17(23)24-10-16(22)21-18(2,11-20)14-5-6-14/h3-4,7-8,12,14H,5-6,10H2,1-2H3,(H,21,22)/t12-,18+/m0/s1
InChIKeyAKOHBISEYSKSPR-KPZWWZAWSA-N
XLogP1.68
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate with MolForge

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Related Compounds

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983637
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7977928
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983615
(3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate
CID 7984032
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983654
2-(4-acetamidophenoxy)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 7203447
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983674
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8510608
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate
CID 9140600
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984182
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984107
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983854

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate (CID 7983949) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate is C[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)N[C@](C)(C#N)C1CC1.
What is the InChIKey of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is AKOHBISEYSKSPR-KPZWWZAWSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-12(25-15-7-3-13(9-19)4-8-15)17(23)24-10-16(22)21-18(2,11-20)14-5-6-14/h3-4,7-8,12,14H,5-6,10H2,1-2H3,(H,21,22)/t12-,18+/m0/s1.
What are the key properties of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 341.37 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 7983949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).