3-[2-[[(Z)-2,3-dibromo-4-(methylamino)-4-oxobut-2-enoyl]amino]ethoxy]propanoic acid

C10H14Br2N2O5 — CID 167555895

About 3-[2-[[(Z)-2,3-dibromo-4-(methylamino)-4-oxobut-2-enoyl]amino]ethoxy]propanoic acid

3-[2-[[(Z)-2,3-dibromo-4-(methylamino)-4-oxobut-2-enoyl]amino]ethoxy]propanoic acid (PubChem CID 167555895) has the molecular formula C10H14Br2N2O5 and a molecular weight of 402.04 g/mol. Its IUPAC name is 3-[2-[[(Z)-2,3-dibromo-4-(methylamino)-4-oxobut-2-enoyl]amino]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[(Z)-2,3-dibromo-4-(methylamino)-4-oxobut-2-enoyl]amino]ethoxy]propanoic acid
• PubChem CID: 167555895
• Molecular Formula: C10H14Br2N2O5
• Molecular Weight: 402.04 g/mol
• Exact Mass: 399.93
• IUPAC Name: 3-[2-[[(Z)-2,3-dibromo-4-(methylamino)-4-oxobut-2-enoyl]amino]ethoxy]propanoic acid
• SMILES: CNC(=O)/C(Br)=C(/Br)C(=O)NCCOCCC(=O)O
• InChI: InChI=1S/C10H14Br2N2O5/c1-13-9(17)7(11)8(12)10(18)14-3-5-19-4-2-6(15)16/h2-5H2,1H3,(H,13,17)(H,14,18)(H,15,16)/b8-7-
• InChIKey: HMUWZORIJLXVQZ-FPLPWBNLSA-N
• XLogP: 0.34
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.04
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(Z)-2,3-dibromo-4-(methylamino)-4-oxobut-2-enoyl]amino]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[[(Z)-2,3-dibromo-4-(methylamino)-4-oxobut-2-enoyl]amino]ethoxy]propanoic acid (CID 167555895) is 3-[2-[[(Z)-2,3-dibromo-4-(methylamino)-4-oxobut-2-enoyl]amino]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[[(Z)-2,3-dibromo-4-(methylamino)-4-oxobut-2-enoyl]amino]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[[(Z)-2,3-dibromo-4-(methylamino)-4-oxobut-2-enoyl]amino]ethoxy]propanoic acid is CNC(=O)/C(Br)=C(/Br)C(=O)NCCOCCC(=O)O.

What is the InChIKey of 3-[2-[[(Z)-2,3-dibromo-4-(methylamino)-4-oxobut-2-enoyl]amino]ethoxy]propanoic acid?

The InChIKey is HMUWZORIJLXVQZ-FPLPWBNLSA-N. The full InChI is InChI=1S/C10H14Br2N2O5/c1-13-9(17)7(11)8(12)10(18)14-3-5-19-4-2-6(15)16/h2-5H2,1H3,(H,13,17)(H,14,18)(H,15,16)/b8-7-.

What are the key properties of 3-[2-[[(Z)-2,3-dibromo-4-(methylamino)-4-oxobut-2-enoyl]amino]ethoxy]propanoic acid?

3-[2-[[(Z)-2,3-dibromo-4-(methylamino)-4-oxobut-2-enoyl]amino]ethoxy]propanoic acid has a molecular weight of 402.04 g/mol, XLogP of 0.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(Z)-2,3-dibromo-4-(methylamino)-4-oxobut-2-enoyl]amino]ethoxy]propanoic acid is sourced from PubChem (CID 167555895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).