(2R)-2-hydroxy-3-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid

C29H22F6N2O5S — CID 42617999

About (2R)-2-hydroxy-3-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid

(2R)-2-hydroxy-3-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 42617999) has the molecular formula C29H22F6N2O5S and a molecular weight of 624.56 g/mol. Its IUPAC name is (2R)-2-hydroxy-3-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-hydroxy-3-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 42617999
• Molecular Formula: C29H22F6N2O5S
• Molecular Weight: 624.56 g/mol
• Exact Mass: 624.12
• IUPAC Name: (2R)-2-hydroxy-3-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid
• SMILES: O=C(NC[C@@H](O)C(=O)O)c1ccc(CC(c2ccc(OC(F)(F)F)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
• InChI: InChI=1S/C29H22F6N2O5S/c30-28(31,32)20-9-5-18(6-10-20)23-15-43-26(37-23)22(17-7-11-21(12-8-17)42-29(33,34)35)13-16-1-3-19(4-2-16)25(39)36-14-24(38)27(40)41/h1-12,15,22,24,38H,13-14H2,(H,36,39)(H,40,41)/t22?,24-/m1/s1
• InChIKey: NGUABMKOSJANPJ-SYIFMXBLSA-N
• XLogP: 6.28
• TPSA: 108.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.56
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-3-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid?

The IUPAC name of (2R)-2-hydroxy-3-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid (CID 42617999) is (2R)-2-hydroxy-3-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-hydroxy-3-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-hydroxy-3-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid is O=C(NC[C@@H](O)C(=O)O)c1ccc(CC(c2ccc(OC(F)(F)F)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1.

What is the InChIKey of (2R)-2-hydroxy-3-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid?

The InChIKey is NGUABMKOSJANPJ-SYIFMXBLSA-N. The full InChI is InChI=1S/C29H22F6N2O5S/c30-28(31,32)20-9-5-18(6-10-20)23-15-43-26(37-23)22(17-7-11-21(12-8-17)42-29(33,34)35)13-16-1-3-19(4-2-16)25(39)36-14-24(38)27(40)41/h1-12,15,22,24,38H,13-14H2,(H,36,39)(H,40,41)/t22?,24-/m1/s1.

What are the key properties of (2R)-2-hydroxy-3-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid?

(2R)-2-hydroxy-3-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 624.56 g/mol, XLogP of 6.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-hydroxy-3-[[4-[2-[4-(trifluoromethoxy)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 42617999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).