[(3S)-3-(4-fluorophenyl)-3-[[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] 2-amino-3-methylbutanoate

C30H34FN3O5S2 — CID 170274058

About [(3S)-3-(4-fluorophenyl)-3-[[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] 2-amino-3-methylbutanoate

[(3S)-3-(4-fluorophenyl)-3-[[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] 2-amino-3-methylbutanoate (PubChem CID 170274058) has the molecular formula C30H34FN3O5S2 and a molecular weight of 599.75 g/mol. Its IUPAC name is [(3S)-3-(4-fluorophenyl)-3-[[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] 2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(3S)-3-(4-fluorophenyl)-3-[[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] 2-amino-3-methylbutanoate
• PubChem CID: 170274058
• Molecular Formula: C30H34FN3O5S2
• Molecular Weight: 599.75 g/mol
• Exact Mass: 599.19
• IUPAC Name: [(3S)-3-(4-fluorophenyl)-3-[[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] 2-amino-3-methylbutanoate
• SMILES: CC(C)C(N)C(=O)OCC[C@H](NC(=O)C1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C30H34FN3O5S2/c1-20(2)27(32)30(36)39-18-16-26(23-8-12-24(31)13-9-23)33-28(35)29-34(17-19-40-29)41(37,38)25-14-10-22(11-15-25)21-6-4-3-5-7-21/h3-15,20,26-27,29H,16-19,32H2,1-2H3,(H,33,35)/t26-,27?,29?/m0/s1
• InChIKey: UUIBKACUTXYSAK-JLBRLKOWSA-N
• XLogP: 4.33
• TPSA: 118.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.75
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-fluorophenyl)-3-[[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] 2-amino-3-methylbutanoate?

The IUPAC name of [(3S)-3-(4-fluorophenyl)-3-[[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] 2-amino-3-methylbutanoate (CID 170274058) is [(3S)-3-(4-fluorophenyl)-3-[[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] 2-amino-3-methylbutanoate.

What is the SMILES notation for [(3S)-3-(4-fluorophenyl)-3-[[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] 2-amino-3-methylbutanoate?

The canonical SMILES for [(3S)-3-(4-fluorophenyl)-3-[[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)OCC[C@H](NC(=O)C1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1.

What is the InChIKey of [(3S)-3-(4-fluorophenyl)-3-[[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] 2-amino-3-methylbutanoate?

The InChIKey is UUIBKACUTXYSAK-JLBRLKOWSA-N. The full InChI is InChI=1S/C30H34FN3O5S2/c1-20(2)27(32)30(36)39-18-16-26(23-8-12-24(31)13-9-23)33-28(35)29-34(17-19-40-29)41(37,38)25-14-10-22(11-15-25)21-6-4-3-5-7-21/h3-15,20,26-27,29H,16-19,32H2,1-2H3,(H,33,35)/t26-,27?,29?/m0/s1.

What are the key properties of [(3S)-3-(4-fluorophenyl)-3-[[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] 2-amino-3-methylbutanoate?

[(3S)-3-(4-fluorophenyl)-3-[[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] 2-amino-3-methylbutanoate has a molecular weight of 599.75 g/mol, XLogP of 4.33, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(4-fluorophenyl)-3-[[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 170274058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).