[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate

C17H19N3O4 — CID 9140979

IUPAC[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
SMILESCC(C)[C@@](C)(C#N)NC(=O)COC(=O)COc1ccc(C#N)cc1
InChIInChI=1S/C17H19N3O4/c1-12(2)17(3,11-19)20-15(21)9-24-16(22)10-23-14-6-4-13(8-18)5-7-14/h4-7,12H,9-10H2,1-3H3,(H,20,21)/t17-/m1/s1
InChIKeyCAFWKQAKCVDLKG-QGZVFWFLSA-N
MW329.36 g/mol
LogP1.53
Rot. Bonds7

About [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate (PubChem CID 9140979) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
PubChem CID9140979
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
SMILESCC(C)[C@@](C)(C#N)NC(=O)COC(=O)COc1ccc(C#N)cc1
InChIInChI=1S/C17H19N3O4/c1-12(2)17(3,11-19)20-15(21)9-24-16(22)10-23-14-6-4-13(8-18)5-7-14/h4-7,12H,9-10H2,1-3H3,(H,20,21)/t17-/m1/s1
InChIKeyCAFWKQAKCVDLKG-QGZVFWFLSA-N
XLogP1.53
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate with MolForge

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Related Compounds

N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7966668
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983637
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 41466460
2-[4-(aminomethyl)phenoxy]-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 106484798
4-[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethoxy]benzamide
CID 7931335
N-(2-cyano-3-methylbutan-2-yl)-2-phenoxyacetamide
CID 78547582
N-(2-cyano-3-methylbutan-2-yl)-2-[4-(methylamino)phenoxy]acetamide
CID 61026918
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 8913145
N-(2-cyano-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 4828464
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(4-propanoylphenoxy)acetamide
CID 8604749
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265853
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-phenylphenoxy)acetate
CID 8919601

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
The IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate (CID 9140979) is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
The canonical SMILES for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate is CC(C)[C@@](C)(C#N)NC(=O)COC(=O)COc1ccc(C#N)cc1.
What is the InChIKey of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
The InChIKey is CAFWKQAKCVDLKG-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-12(2)17(3,11-19)20-15(21)9-24-16(22)10-23-14-6-4-13(8-18)5-7-14/h4-7,12H,9-10H2,1-3H3,(H,20,21)/t17-/m1/s1.
What are the key properties of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate has a molecular weight of 329.36 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 9140979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).