2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid

C29H23F3N2O4S — CID 170882118

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 170882118) has the molecular formula C29H23F3N2O4S and a molecular weight of 552.57 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid
• PubChem CID: 170882118
• Molecular Formula: C29H23F3N2O4S
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.13
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid
• SMILES: Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C29H23F3N2O4S/c1-16-25(39-26(33-16)17-10-12-18(13-11-17)29(30,31)32)14-24(27(35)36)34-28(37)38-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,23-24H,14-15H2,1H3,(H,34,37)(H,35,36)
• InChIKey: ZUZYLRYPCSWABG-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid (CID 170882118) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid?

The InChIKey is ZUZYLRYPCSWABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N2O4S/c1-16-25(39-26(33-16)17-10-12-18(13-11-17)29(30,31)32)14-24(27(35)36)34-28(37)38-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,23-24H,14-15H2,1H3,(H,34,37)(H,35,36).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 552.57 g/mol, XLogP of 6.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 170882118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).