(E)-3-bromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid

C13H20BrNO6 — CID 162482803

About (E)-3-bromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid

(E)-3-bromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid (PubChem CID 162482803) has the molecular formula C13H20BrNO6 and a molecular weight of 366.21 g/mol. Its IUPAC name is (E)-3-bromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-bromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid
• PubChem CID: 162482803
• Molecular Formula: C13H20BrNO6
• Molecular Weight: 366.21 g/mol
• Exact Mass: 365.05
• IUPAC Name: (E)-3-bromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid
• SMILES: CC(C)(C)OC(=O)CCOCCNC(=O)/C(Br)=C\C(=O)O
• InChI: InChI=1S/C13H20BrNO6/c1-13(2,3)21-11(18)4-6-20-7-5-15-12(19)9(14)8-10(16)17/h8H,4-7H2,1-3H3,(H,15,19)(H,16,17)/b9-8+
• InChIKey: CMTMMDOIDCKJMQ-CMDGGOBGSA-N
• XLogP: 1.21
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.21
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 (E)-3-bromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid?

The IUPAC name of (E)-3-bromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid (CID 162482803) is (E)-3-bromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid.

What is the SMILES notation for (E)-3-bromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid?

The canonical SMILES for (E)-3-bromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid is CC(C)(C)OC(=O)CCOCCNC(=O)/C(Br)=C\C(=O)O.

What is the InChIKey of (E)-3-bromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid?

The InChIKey is CMTMMDOIDCKJMQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H20BrNO6/c1-13(2,3)21-11(18)4-6-20-7-5-15-12(19)9(14)8-10(16)17/h8H,4-7H2,1-3H3,(H,15,19)(H,16,17)/b9-8+.

What are the key properties of (E)-3-bromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid?

(E)-3-bromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 366.21 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-bromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 162482803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).