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

C18H21N3O4 — CID 7983637

IUPAC[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESCC(C)[C@@](C)(C#N)NC(=O)COC(=O)[C@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C18H21N3O4/c1-12(2)18(4,11-20)21-16(22)10-24-17(23)13(3)25-15-7-5-14(9-19)6-8-15/h5-8,12-13H,10H2,1-4H3,(H,21,22)/t13-,18+/m0/s1
InChIKeyMSCKBCQLGJZRQL-SCLBCKFNSA-N
MW343.38 g/mol
LogP1.92
Rot. Bonds7

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

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 7983637) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID7983637
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESCC(C)[C@@](C)(C#N)NC(=O)COC(=O)[C@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C18H21N3O4/c1-12(2)18(4,11-20)21-16(22)10-24-17(23)13(3)25-15-7-5-14(9-19)6-8-15/h5-8,12-13H,10H2,1-4H3,(H,21,22)/t13-,18+/m0/s1
InChIKeyMSCKBCQLGJZRQL-SCLBCKFNSA-N
XLogP1.92
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7743048
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140979
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7977928
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983949
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7966668
[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-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8510608
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984107
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983854
4-[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethoxy]benzamide
CID 7931335

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate (CID 7983637) is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate is CC(C)[C@@](C)(C#N)NC(=O)COC(=O)[C@H](C)Oc1ccc(C#N)cc1.
What is the InChIKey of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is MSCKBCQLGJZRQL-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12(2)18(4,11-20)21-16(22)10-24-17(23)13(3)25-15-7-5-14(9-19)6-8-15/h5-8,12-13H,10H2,1-4H3,(H,21,22)/t13-,18+/m0/s1.
What are the key properties of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 343.38 g/mol, XLogP of 1.92, 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] (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 7983637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).