tert-butyl 3-[[[4-(2,4-difluorophenyl)phenyl]-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoate

C27H29F2N3O5 — CID 175005295

About tert-butyl 3-[[[4-(2,4-difluorophenyl)phenyl]-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoate

tert-butyl 3-[[[4-(2,4-difluorophenyl)phenyl]-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoate (PubChem CID 175005295) has the molecular formula C27H29F2N3O5 and a molecular weight of 513.54 g/mol. Its IUPAC name is tert-butyl 3-[[[4-(2,4-difluorophenyl)phenyl]-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[[4-(2,4-difluorophenyl)phenyl]-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoate
• PubChem CID: 175005295
• Molecular Formula: C27H29F2N3O5
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.21
• IUPAC Name: tert-butyl 3-[[[4-(2,4-difluorophenyl)phenyl]-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoate
• SMILES: Cc1cc(O)c(N(C(=O)NCCC(=O)OC(C)(C)C)c2ccc(-c3ccc(F)cc3F)cc2)c(=O)n1C
• InChI: InChI=1S/C27H29F2N3O5/c1-16-14-22(33)24(25(35)31(16)5)32(26(36)30-13-12-23(34)37-27(2,3)4)19-9-6-17(7-10-19)20-11-8-18(28)15-21(20)29/h6-11,14-15,33H,12-13H2,1-5H3,(H,30,36)
• InChIKey: NDZMVWMEGHHMES-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[4-(2,4-difluorophenyl)phenyl]-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoate?

The IUPAC name of tert-butyl 3-[[[4-(2,4-difluorophenyl)phenyl]-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoate (CID 175005295) is tert-butyl 3-[[[4-(2,4-difluorophenyl)phenyl]-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoate.

What is the SMILES notation for tert-butyl 3-[[[4-(2,4-difluorophenyl)phenyl]-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoate?

The canonical SMILES for tert-butyl 3-[[[4-(2,4-difluorophenyl)phenyl]-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoate is Cc1cc(O)c(N(C(=O)NCCC(=O)OC(C)(C)C)c2ccc(-c3ccc(F)cc3F)cc2)c(=O)n1C.

What is the InChIKey of tert-butyl 3-[[[4-(2,4-difluorophenyl)phenyl]-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoate?

The InChIKey is NDZMVWMEGHHMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O5/c1-16-14-22(33)24(25(35)31(16)5)32(26(36)30-13-12-23(34)37-27(2,3)4)19-9-6-17(7-10-19)20-11-8-18(28)15-21(20)29/h6-11,14-15,33H,12-13H2,1-5H3,(H,30,36).

What are the key properties of tert-butyl 3-[[[4-(2,4-difluorophenyl)phenyl]-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoate?

tert-butyl 3-[[[4-(2,4-difluorophenyl)phenyl]-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoate has a molecular weight of 513.54 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[4-(2,4-difluorophenyl)phenyl]-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoate is sourced from PubChem (CID 175005295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).