[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate

C17H20N2O3 — CID 7654646

IUPAC[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate
SMILESC[C@](C#N)(NC(=O)COC(=O)CCc1ccccc1)C1CC1
InChIInChI=1S/C17H20N2O3/c1-17(12-18,14-8-9-14)19-15(20)11-22-16(21)10-7-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H,19,20)/t17-/m1/s1
InChIKeyWBUHSYNGKGDNST-QGZVFWFLSA-N
MW300.36 g/mol
LogP1.97
Rot. Bonds7

About [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate (PubChem CID 7654646) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate
PubChem CID7654646
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate
SMILESC[C@](C#N)(NC(=O)COC(=O)CCc1ccccc1)C1CC1
InChIInChI=1S/C17H20N2O3/c1-17(12-18,14-8-9-14)19-15(20)11-22-16(21)10-7-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H,19,20)/t17-/m1/s1
InChIKeyWBUHSYNGKGDNST-QGZVFWFLSA-N
XLogP1.97
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7654647
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate
CID 9140600
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191540
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7750033
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168685
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
CID 34944915
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-anilinobenzoate
CID 7781800
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861907
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804473
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923303
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8857232
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7983555

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate?
The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate (CID 7654646) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate.
What is the SMILES notation for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate?
The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate is C[C@](C#N)(NC(=O)COC(=O)CCc1ccccc1)C1CC1.
What is the InChIKey of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate?
The InChIKey is WBUHSYNGKGDNST-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-17(12-18,14-8-9-14)19-15(20)11-22-16(21)10-7-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H,19,20)/t17-/m1/s1.
What are the key properties of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate?
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate has a molecular weight of 300.36 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate is sourced from PubChem (CID 7654646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).