tert-butyl 3-[5-[2-(4-fluorobenzoyl)-5-(methylsulfanylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-3-(sulfanylamino)propanoate

C28H31FN2O4S2 — CID 134514057

About tert-butyl 3-[5-[2-(4-fluorobenzoyl)-5-(methylsulfanylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-3-(sulfanylamino)propanoate

tert-butyl 3-[5-[2-(4-fluorobenzoyl)-5-(methylsulfanylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-3-(sulfanylamino)propanoate (PubChem CID 134514057) has the molecular formula C28H31FN2O4S2 and a molecular weight of 542.70 g/mol. Its IUPAC name is tert-butyl 3-[5-[2-(4-fluorobenzoyl)-5-(methylsulfanylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-3-(sulfanylamino)propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[2-(4-fluorobenzoyl)-5-(methylsulfanylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-3-(sulfanylamino)propanoate
• PubChem CID: 134514057
• Molecular Formula: C28H31FN2O4S2
• Molecular Weight: 542.70 g/mol
• Exact Mass: 542.17
• IUPAC Name: tert-butyl 3-[5-[2-(4-fluorobenzoyl)-5-(methylsulfanylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-3-(sulfanylamino)propanoate
• SMILES: CSCc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2C(CC(=O)OC(C)(C)C)NS)c1
• InChI: InChI=1S/C28H31FN2O4S2/c1-28(2,3)35-26(33)14-24(30-36)22-13-25(32)31(4)15-23(22)21-12-17(16-37-5)6-11-20(21)27(34)18-7-9-19(29)10-8-18/h6-13,15,24,30,36H,14,16H2,1-5H3
• InChIKey: HODZRTPNDCEJKS-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 77.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.70
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[2-(4-fluorobenzoyl)-5-(methylsulfanylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-3-(sulfanylamino)propanoate?

The IUPAC name of tert-butyl 3-[5-[2-(4-fluorobenzoyl)-5-(methylsulfanylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-3-(sulfanylamino)propanoate (CID 134514057) is tert-butyl 3-[5-[2-(4-fluorobenzoyl)-5-(methylsulfanylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-3-(sulfanylamino)propanoate.

What is the SMILES notation for tert-butyl 3-[5-[2-(4-fluorobenzoyl)-5-(methylsulfanylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-3-(sulfanylamino)propanoate?

The canonical SMILES for tert-butyl 3-[5-[2-(4-fluorobenzoyl)-5-(methylsulfanylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-3-(sulfanylamino)propanoate is CSCc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2C(CC(=O)OC(C)(C)C)NS)c1.

What is the InChIKey of tert-butyl 3-[5-[2-(4-fluorobenzoyl)-5-(methylsulfanylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-3-(sulfanylamino)propanoate?

The InChIKey is HODZRTPNDCEJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O4S2/c1-28(2,3)35-26(33)14-24(30-36)22-13-25(32)31(4)15-23(22)21-12-17(16-37-5)6-11-20(21)27(34)18-7-9-19(29)10-8-18/h6-13,15,24,30,36H,14,16H2,1-5H3.

What are the key properties of tert-butyl 3-[5-[2-(4-fluorobenzoyl)-5-(methylsulfanylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-3-(sulfanylamino)propanoate?

tert-butyl 3-[5-[2-(4-fluorobenzoyl)-5-(methylsulfanylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-3-(sulfanylamino)propanoate has a molecular weight of 542.70 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[2-(4-fluorobenzoyl)-5-(methylsulfanylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-3-(sulfanylamino)propanoate is sourced from PubChem (CID 134514057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).