(2S)-2-[4-bromo-2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid

C21H19BrN2O9 — CID 126403585

About (2S)-2-[4-bromo-2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid

(2S)-2-[4-bromo-2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 126403585) has the molecular formula C21H19BrN2O9 and a molecular weight of 523.29 g/mol. Its IUPAC name is (2S)-2-[4-bromo-2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-bromo-2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid
• PubChem CID: 126403585
• Molecular Formula: C21H19BrN2O9
• Molecular Weight: 523.29 g/mol
• Exact Mass: 522.03
• IUPAC Name: (2S)-2-[4-bromo-2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)cc(OC)c3O[C@@H](C)C(=O)O)C2=O)o1
• InChI: InChI=1S/C21H19BrN2O9/c1-10(19(26)27)32-17-11(6-12(22)8-16(17)30-2)7-14-18(25)24(21(29)23-14)9-13-4-5-15(33-13)20(28)31-3/h4-8,10H,9H2,1-3H3,(H,23,29)(H,26,27)/b14-7-/t10-/m0/s1
• InChIKey: FMSZNPIXPMBEGL-IXIHQHOXSA-N
• XLogP: 2.78
• TPSA: 144.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.29
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-bromo-2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[4-bromo-2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid (CID 126403585) is (2S)-2-[4-bromo-2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[4-bromo-2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[4-bromo-2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)cc(OC)c3O[C@@H](C)C(=O)O)C2=O)o1.

What is the InChIKey of (2S)-2-[4-bromo-2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid?

The InChIKey is FMSZNPIXPMBEGL-IXIHQHOXSA-N. The full InChI is InChI=1S/C21H19BrN2O9/c1-10(19(26)27)32-17-11(6-12(22)8-16(17)30-2)7-14-18(25)24(21(29)23-14)9-13-4-5-15(33-13)20(28)31-3/h4-8,10H,9H2,1-3H3,(H,23,29)(H,26,27)/b14-7-/t10-/m0/s1.

What are the key properties of (2S)-2-[4-bromo-2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid?

(2S)-2-[4-bromo-2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 523.29 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-bromo-2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 126403585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).