3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid

C27H32ClFN2O5 — CID 123416577

About 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid

3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid (PubChem CID 123416577) has the molecular formula C27H32ClFN2O5 and a molecular weight of 519.01 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid
• PubChem CID: 123416577
• Molecular Formula: C27H32ClFN2O5
• Molecular Weight: 519.01 g/mol
• Exact Mass: 518.20
• IUPAC Name: 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid
• SMILES: Cc1cc(CN(CC(C)C)C(CC(=O)O)c2ccc(Cl)c(F)c2)ccc1OCCn1c(O)ccc1O
• InChI: InChI=1S/C27H32ClFN2O5/c1-17(2)15-30(23(14-27(34)35)20-5-6-21(28)22(29)13-20)16-19-4-7-24(18(3)12-19)36-11-10-31-25(32)8-9-26(31)33/h4-9,12-13,17,23,32-33H,10-11,14-16H2,1-3H3,(H,34,35)
• InChIKey: XECDJOIWHJZGCW-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 95.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.01
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid?

The IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid (CID 123416577) is 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid.

What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid?

The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid is Cc1cc(CN(CC(C)C)C(CC(=O)O)c2ccc(Cl)c(F)c2)ccc1OCCn1c(O)ccc1O.

What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid?

The InChIKey is XECDJOIWHJZGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN2O5/c1-17(2)15-30(23(14-27(34)35)20-5-6-21(28)22(29)13-20)16-19-4-7-24(18(3)12-19)36-11-10-31-25(32)8-9-26(31)33/h4-9,12-13,17,23,32-33H,10-11,14-16H2,1-3H3,(H,34,35).

What are the key properties of 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid?

3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid has a molecular weight of 519.01 g/mol, XLogP of 5.75, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 123416577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).