(2S)-2-amino-3-[3,5-dichloro-4-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid

C25H21Cl2F4NO5 — CID 171481934

About (2S)-2-amino-3-[3,5-dichloro-4-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid

(2S)-2-amino-3-[3,5-dichloro-4-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid (PubChem CID 171481934) has the molecular formula C25H21Cl2F4NO5 and a molecular weight of 562.34 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,5-dichloro-4-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,5-dichloro-4-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid
• PubChem CID: 171481934
• Molecular Formula: C25H21Cl2F4NO5
• Molecular Weight: 562.34 g/mol
• Exact Mass: 561.07
• IUPAC Name: (2S)-2-amino-3-[3,5-dichloro-4-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccc(OCc2ccc(F)c(C(F)(F)F)c2)c(COc2c(Cl)cc(C[C@H](N)C(=O)O)cc2Cl)c1
• InChI: InChI=1S/C25H21Cl2F4NO5/c1-35-16-3-5-22(36-11-13-2-4-20(28)17(6-13)25(29,30)31)15(10-16)12-37-23-18(26)7-14(8-19(23)27)9-21(32)24(33)34/h2-8,10,21H,9,11-12,32H2,1H3,(H,33,34)/t21-/m0/s1
• InChIKey: NOUYJHKGQRROBK-NRFANRHFSA-N
• XLogP: 6.27
• TPSA: 91.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.34
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,5-dichloro-4-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,5-dichloro-4-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid (CID 171481934) is (2S)-2-amino-3-[3,5-dichloro-4-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[3,5-dichloro-4-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[3,5-dichloro-4-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid is COc1ccc(OCc2ccc(F)c(C(F)(F)F)c2)c(COc2c(Cl)cc(C[C@H](N)C(=O)O)cc2Cl)c1.

What is the InChIKey of (2S)-2-amino-3-[3,5-dichloro-4-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid?

The InChIKey is NOUYJHKGQRROBK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21Cl2F4NO5/c1-35-16-3-5-22(36-11-13-2-4-20(28)17(6-13)25(29,30)31)15(10-16)12-37-23-18(26)7-14(8-19(23)27)9-21(32)24(33)34/h2-8,10,21H,9,11-12,32H2,1H3,(H,33,34)/t21-/m0/s1.

What are the key properties of (2S)-2-amino-3-[3,5-dichloro-4-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid?

(2S)-2-amino-3-[3,5-dichloro-4-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid has a molecular weight of 562.34 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3,5-dichloro-4-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 171481934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).