(4R)-3-[(2S,3S)-3-[[2-(4-amino-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide

C28H38N4O5S — CID 139762726

About (4R)-3-[(2S,3S)-3-[[2-(4-amino-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S,3S)-3-[[2-(4-amino-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide (PubChem CID 139762726) has the molecular formula C28H38N4O5S and a molecular weight of 542.70 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-3-[[2-(4-amino-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-3-[(2S,3S)-3-[[2-(4-amino-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide
• PubChem CID: 139762726
• Molecular Formula: C28H38N4O5S
• Molecular Weight: 542.70 g/mol
• Exact Mass: 542.26
• IUPAC Name: (4R)-3-[(2S,3S)-3-[[2-(4-amino-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1cc(N)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C28H38N4O5S/c1-17-11-20(29)12-18(2)25(17)37-14-23(33)30-21(13-19-9-7-6-8-10-19)24(34)27(36)32-16-38-15-22(32)26(35)31-28(3,4)5/h6-12,21-22,24,34H,13-16,29H2,1-5H3,(H,30,33)(H,31,35)/t21-,22-,24-/m0/s1
• InChIKey: DOJGOLAONTVVDG-FIXSFTCYSA-N
• XLogP: 2.17
• TPSA: 133.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.70
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,3S)-3-[[2-(4-amino-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (4R)-3-[(2S,3S)-3-[[2-(4-amino-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide (CID 139762726) is (4R)-3-[(2S,3S)-3-[[2-(4-amino-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4R)-3-[(2S,3S)-3-[[2-(4-amino-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4R)-3-[(2S,3S)-3-[[2-(4-amino-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide is Cc1cc(N)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C.

What is the InChIKey of (4R)-3-[(2S,3S)-3-[[2-(4-amino-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide?

The InChIKey is DOJGOLAONTVVDG-FIXSFTCYSA-N. The full InChI is InChI=1S/C28H38N4O5S/c1-17-11-20(29)12-18(2)25(17)37-14-23(33)30-21(13-19-9-7-6-8-10-19)24(34)27(36)32-16-38-15-22(32)26(35)31-28(3,4)5/h6-12,21-22,24,34H,13-16,29H2,1-5H3,(H,30,33)(H,31,35)/t21-,22-,24-/m0/s1.

What are the key properties of (4R)-3-[(2S,3S)-3-[[2-(4-amino-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide?

(4R)-3-[(2S,3S)-3-[[2-(4-amino-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 542.70 g/mol, XLogP of 2.17, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(2S,3S)-3-[[2-(4-amino-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 139762726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).