[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate

C19H21N3O4 — CID 7983555

IUPAC[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)N[C@](C)(C#N)C1CC1
InChIInChI=1S/C19H21N3O4/c1-13(23)21-16(10-14-6-4-3-5-7-14)18(25)26-11-17(24)22-19(2,12-20)15-8-9-15/h3-7,10,15H,8-9,11H2,1-2H3,(H,21,23)(H,22,24)/b16-10-/t19-/m1/s1
InChIKeyWWJGEHGLDVVQIX-NXIIHZOPSA-N
MW355.39 g/mol
LogP1.52
Rot. Bonds7

About [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 7983555) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
PubChem CID7983555
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)N[C@](C)(C#N)C1CC1
InChIInChI=1S/C19H21N3O4/c1-13(23)21-16(10-14-6-4-3-5-7-14)18(25)26-11-17(24)22-19(2,12-20)15-8-9-15/h3-7,10,15H,8-9,11H2,1-2H3,(H,21,23)(H,22,24)/b16-10-/t19-/m1/s1
InChIKeyWWJGEHGLDVVQIX-NXIIHZOPSA-N
XLogP1.52
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191540
[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 2610326
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7750033
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990555
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660823
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7654646
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7654647
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284737
cyclohexylmethyl 2-acetamido-3-phenylprop-2-enoate
CID 7229393
[2-(benzylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284841
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-anilinobenzoate
CID 7781800
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 51109403

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (CID 7983555) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate is CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)N[C@](C)(C#N)C1CC1.
What is the InChIKey of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is WWJGEHGLDVVQIX-NXIIHZOPSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-13(23)21-16(10-14-6-4-3-5-7-14)18(25)26-11-17(24)22-19(2,12-20)15-8-9-15/h3-7,10,15H,8-9,11H2,1-2H3,(H,21,23)(H,22,24)/b16-10-/t19-/m1/s1.
What are the key properties of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 355.39 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 7983555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).