(3S,4S,5R)-3-[(4-amino-3-fluoro-5-phenylphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol

C29H35FN2O3S — CID 25195984

About (3S,4S,5R)-3-[(4-amino-3-fluoro-5-phenylphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol

(3S,4S,5R)-3-[(4-amino-3-fluoro-5-phenylphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (PubChem CID 25195984) has the molecular formula C29H35FN2O3S and a molecular weight of 510.68 g/mol. Its IUPAC name is (3S,4S,5R)-3-[(4-amino-3-fluoro-5-phenylphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol.

Molecular Properties

• Compound Name: (3S,4S,5R)-3-[(4-amino-3-fluoro-5-phenylphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
• PubChem CID: 25195984
• Molecular Formula: C29H35FN2O3S
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.24
• IUPAC Name: (3S,4S,5R)-3-[(4-amino-3-fluoro-5-phenylphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
• SMILES: CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(-c4ccccc4)c3)[C@@H]2O)c1
• InChI: InChI=1S/C29H35FN2O3S/c1-29(2,3)23-11-7-8-19(13-23)16-32-26-18-36(34,35)17-22(28(26)33)12-20-14-24(27(31)25(30)15-20)21-9-5-4-6-10-21/h4-11,13-15,22,26,28,32-33H,12,16-18,31H2,1-3H3/t22-,26+,28+/m1/s1
• InChIKey: FYJKQHKHSXDZSQ-ZEZZXZOMSA-N
• XLogP: 4.48
• TPSA: 92.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-[(4-amino-3-fluoro-5-phenylphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?

The IUPAC name of (3S,4S,5R)-3-[(4-amino-3-fluoro-5-phenylphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (CID 25195984) is (3S,4S,5R)-3-[(4-amino-3-fluoro-5-phenylphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol.

What is the SMILES notation for (3S,4S,5R)-3-[(4-amino-3-fluoro-5-phenylphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?

The canonical SMILES for (3S,4S,5R)-3-[(4-amino-3-fluoro-5-phenylphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol is CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(-c4ccccc4)c3)[C@@H]2O)c1.

What is the InChIKey of (3S,4S,5R)-3-[(4-amino-3-fluoro-5-phenylphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?

The InChIKey is FYJKQHKHSXDZSQ-ZEZZXZOMSA-N. The full InChI is InChI=1S/C29H35FN2O3S/c1-29(2,3)23-11-7-8-19(13-23)16-32-26-18-36(34,35)17-22(28(26)33)12-20-14-24(27(31)25(30)15-20)21-9-5-4-6-10-21/h4-11,13-15,22,26,28,32-33H,12,16-18,31H2,1-3H3/t22-,26+,28+/m1/s1.

What are the key properties of (3S,4S,5R)-3-[(4-amino-3-fluoro-5-phenylphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?

(3S,4S,5R)-3-[(4-amino-3-fluoro-5-phenylphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol has a molecular weight of 510.68 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-3-[(4-amino-3-fluoro-5-phenylphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol is sourced from PubChem (CID 25195984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).