2-[[(2R,4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid

C25H28N2O6S2 — CID 22825214

About 2-[[(2R,4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid

2-[[(2R,4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 22825214) has the molecular formula C25H28N2O6S2 and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-[[(2R,4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
• PubChem CID: 22825214
• Molecular Formula: C25H28N2O6S2
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.14
• IUPAC Name: 2-[[(2R,4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
• SMILES: CC(=O)SC[C@@H](C)C(=O)N1[C@@H](c2ccccc2O)SC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C25H28N2O6S2/c1-15(13-34-16(2)28)23(31)27-20(14-35-24(27)18-10-6-7-11-21(18)29)22(30)26-19(25(32)33)12-17-8-4-3-5-9-17/h3-11,15,19-20,24,29H,12-14H2,1-2H3,(H,26,30)(H,32,33)/t15-,19?,20+,24-/m1/s1
• InChIKey: GOTYHPZMWPFLNK-OODMJHNOSA-N
• XLogP: 3.06
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[(2R,4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid (CID 22825214) is 2-[[(2R,4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[(2R,4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[(2R,4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid is CC(=O)SC[C@@H](C)C(=O)N1[C@@H](c2ccccc2O)SC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[(2R,4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid?

The InChIKey is GOTYHPZMWPFLNK-OODMJHNOSA-N. The full InChI is InChI=1S/C25H28N2O6S2/c1-15(13-34-16(2)28)23(31)27-20(14-35-24(27)18-10-6-7-11-21(18)29)22(30)26-19(25(32)33)12-17-8-4-3-5-9-17/h3-11,15,19-20,24,29H,12-14H2,1-2H3,(H,26,30)(H,32,33)/t15-,19?,20+,24-/m1/s1.

What are the key properties of 2-[[(2R,4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid?

2-[[(2R,4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 516.64 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22825214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).