2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid

C₁₃H₂₁N₃O₃ — CID 108837714

About 2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid

2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid (PubChem CID 108837714) has the molecular formula C₁₃H₂₁N₃O₃ and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
• PubChem CID: 108837714
• Molecular Formula: C₁₃H₂₁N₃O₃
• Molecular Weight: 267.33 g/mol
• Exact Mass: 267.16
• IUPAC Name: 2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(N/C=C(/C#N)C(=O)NC(C)(C)C)C(=O)O
• InChI: InChI=1S/C13H21N3O3/c1-8(2)10(12(18)19)15-7-9(6-14)11(17)16-13(3,4)5/h7-8,10,15H,1-5H3,(H,16,17)(H,18,19)/b9-7-
• InChIKey: OUOOUVDBOXVCTI-CLFYSBASSA-N
• XLogP: 1.01
• TPSA: 102.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	267.33
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid (CID 108837714) is 2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid is CC(C)C(N/C=C(/C#N)C(=O)NC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?

The InChIKey is OUOOUVDBOXVCTI-CLFYSBASSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-8(2)10(12(18)19)15-7-9(6-14)11(17)16-13(3,4)5/h7-8,10,15H,1-5H3,(H,16,17)(H,18,19)/b9-7-.

What are the key properties of 2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?

2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 108837714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 108837714 — identifiers, structure, computed properties (public domain)

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