[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

C19H24N2O4 — CID 7850638

IUPAC[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C
InChIInChI=1S/C19H24N2O4/c1-5-24-16-9-7-6-8-15(16)10-11-18(23)25-12-17(22)21-19(4,13-20)14(2)3/h6-11,14H,5,12H2,1-4H3,(H,21,22)/b11-10+/t19-/m0/s1
InChIKeyRVBGLQBIKYSVLO-VYENPZKTSA-N
MW344.41 g/mol
LogP2.70
Rot. Bonds8

About [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (PubChem CID 7850638) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
PubChem CID7850638
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C
InChIInChI=1S/C19H24N2O4/c1-5-24-16-9-7-6-8-15(16)10-11-18(23)25-12-17(22)21-19(4,13-20)14(2)3/h6-11,14H,5,12H2,1-4H3,(H,21,22)/b11-10+/t19-/m0/s1
InChIKeyRVBGLQBIKYSVLO-VYENPZKTSA-N
XLogP2.70
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8872350
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949484
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867798
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7972112
[2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850660
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850485
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8560480
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 8913145
[2-(2-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850813
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(2-cyanophenoxy)acetamide
CID 2651244
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2624842
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2624843

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (CID 7850638) is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is CCOc1ccccc1/C=C/C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C.
What is the InChIKey of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The InChIKey is RVBGLQBIKYSVLO-VYENPZKTSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-5-24-16-9-7-6-8-15(16)10-11-18(23)25-12-17(22)21-19(4,13-20)14(2)3/h6-11,14H,5,12H2,1-4H3,(H,21,22)/b11-10+/t19-/m0/s1.
What are the key properties of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate has a molecular weight of 344.41 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7850638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).