[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate

C21H27N3O5 — CID 9166572

About [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate (PubChem CID 9166572) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate.

Molecular Properties

• Compound Name: [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
• PubChem CID: 9166572
• Molecular Formula: C21H27N3O5
• Molecular Weight: 401.46 g/mol
• Exact Mass: 401.20
• IUPAC Name: [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
• SMILES: COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc1
• InChI: InChI=1S/C21H27N3O5/c1-14(2)21(4,13-22)24-19(26)12-29-20(27)15(3)23-18(25)11-8-16-6-9-17(28-5)10-7-16/h6-11,14-15H,12H2,1-5H3,(H,23,25)(H,24,26)/b11-8+/t15-,21-/m0/s1
• InChIKey: OXJSBIKBKNTFOZ-GMUPNURLSA-N
• XLogP: 1.81
• TPSA: 117.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.46
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?

The IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate (CID 9166572) is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate.

What is the SMILES notation for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?

The canonical SMILES for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate is COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc1.

What is the InChIKey of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?

The InChIKey is OXJSBIKBKNTFOZ-GMUPNURLSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-14(2)21(4,13-22)24-19(26)12-29-20(27)15(3)23-18(25)11-8-16-6-9-17(28-5)10-7-16/h6-11,14-15H,12H2,1-5H3,(H,23,25)(H,24,26)/b11-8+/t15-,21-/m0/s1.

What are the key properties of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate has a molecular weight of 401.46 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 9166572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).