2-[3-[[2-[(2R,4R)-2-(2,3-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid

C26H29F2N3O6S — CID 54052487

About 2-[3-[[2-[(2R,4R)-2-(2,3-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid

2-[3-[[2-[(2R,4R)-2-(2,3-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid (PubChem CID 54052487) has the molecular formula C26H29F2N3O6S and a molecular weight of 549.60 g/mol. Its IUPAC name is 2-[3-[[2-[(2R,4R)-2-(2,3-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-[(2R,4R)-2-(2,3-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid
• PubChem CID: 54052487
• Molecular Formula: C26H29F2N3O6S
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.17
• IUPAC Name: 2-[3-[[2-[(2R,4R)-2-(2,3-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid
• SMILES: CC(C(=O)O)c1cccc(NC(=O)NCC(=O)N2[C@@H](c3cccc(F)c3F)SC[C@H]2C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C26H29F2N3O6S/c1-14(23(33)34)15-7-5-8-16(11-15)30-25(36)29-12-20(32)31-19(24(35)37-26(2,3)4)13-38-22(31)17-9-6-10-18(27)21(17)28/h5-11,14,19,22H,12-13H2,1-4H3,(H,33,34)(H2,29,30,36)/t14?,19-,22+/m0/s1
• InChIKey: LTWWBHGNRYWODI-IETDOYPPSA-N
• XLogP: 4.26
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[(2R,4R)-2-(2,3-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid?

The IUPAC name of 2-[3-[[2-[(2R,4R)-2-(2,3-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid (CID 54052487) is 2-[3-[[2-[(2R,4R)-2-(2,3-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid.

What is the SMILES notation for 2-[3-[[2-[(2R,4R)-2-(2,3-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid?

The canonical SMILES for 2-[3-[[2-[(2R,4R)-2-(2,3-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid is CC(C(=O)O)c1cccc(NC(=O)NCC(=O)N2[C@@H](c3cccc(F)c3F)SC[C@H]2C(=O)OC(C)(C)C)c1.

What is the InChIKey of 2-[3-[[2-[(2R,4R)-2-(2,3-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid?

The InChIKey is LTWWBHGNRYWODI-IETDOYPPSA-N. The full InChI is InChI=1S/C26H29F2N3O6S/c1-14(23(33)34)15-7-5-8-16(11-15)30-25(36)29-12-20(32)31-19(24(35)37-26(2,3)4)13-38-22(31)17-9-6-10-18(27)21(17)28/h5-11,14,19,22H,12-13H2,1-4H3,(H,33,34)(H2,29,30,36)/t14?,19-,22+/m0/s1.

What are the key properties of 2-[3-[[2-[(2R,4R)-2-(2,3-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid?

2-[3-[[2-[(2R,4R)-2-(2,3-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid has a molecular weight of 549.60 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-[(2R,4R)-2-(2,3-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 54052487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).