tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate

C26H30FN3O7S — CID 131719909

About tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate

tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 131719909) has the molecular formula C26H30FN3O7S and a molecular weight of 547.61 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
• PubChem CID: 131719909
• Molecular Formula: C26H30FN3O7S
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.18
• IUPAC Name: tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
• SMILES: COC(=O)C(O)c1cccc(NC(=O)NCC(=O)N2[C@@H](c3ccccc3F)SC[C@H]2C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C26H30FN3O7S/c1-26(2,3)37-23(33)19-14-38-22(17-10-5-6-11-18(17)27)30(19)20(31)13-28-25(35)29-16-9-7-8-15(12-16)21(32)24(34)36-4/h5-12,19,21-22,32H,13-14H2,1-4H3,(H2,28,29,35)/t19-,21?,22+/m0/s1
• InChIKey: CRMNYHPETUDIQM-KFEBLCFASA-N
• XLogP: 3.14
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate?

The IUPAC name of tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate (CID 131719909) is tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate.

What is the SMILES notation for tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate?

The canonical SMILES for tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate is COC(=O)C(O)c1cccc(NC(=O)NCC(=O)N2[C@@H](c3ccccc3F)SC[C@H]2C(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate?

The InChIKey is CRMNYHPETUDIQM-KFEBLCFASA-N. The full InChI is InChI=1S/C26H30FN3O7S/c1-26(2,3)37-23(33)19-14-38-22(17-10-5-6-11-18(17)27)30(19)20(31)13-28-25(35)29-16-9-7-8-15(12-16)21(32)24(34)36-4/h5-12,19,21-22,32H,13-14H2,1-4H3,(H2,28,29,35)/t19-,21?,22+/m0/s1.

What are the key properties of tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate?

tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 547.61 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 131719909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).