(2S)-2-[[(2R,4R)-3-(3-acetylsulfanylpropanoyl)-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C24H26N2O7S2 — CID 13316873

About (2S)-2-[[(2R,4R)-3-(3-acetylsulfanylpropanoyl)-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2R,4R)-3-(3-acetylsulfanylpropanoyl)-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 13316873) has the molecular formula C24H26N2O7S2 and a molecular weight of 518.61 g/mol. Its IUPAC name is (2S)-2-[[(2R,4R)-3-(3-acetylsulfanylpropanoyl)-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,4R)-3-(3-acetylsulfanylpropanoyl)-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 13316873
• Molecular Formula: C24H26N2O7S2
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.12
• IUPAC Name: (2S)-2-[[(2R,4R)-3-(3-acetylsulfanylpropanoyl)-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(=O)SCCC(=O)N1[C@@H](c2ccccc2O)SC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C24H26N2O7S2/c1-14(27)34-11-10-21(30)26-19(13-35-23(26)17-4-2-3-5-20(17)29)22(31)25-18(24(32)33)12-15-6-8-16(28)9-7-15/h2-9,18-19,23,28-29H,10-13H2,1H3,(H,25,31)(H,32,33)/t18-,19-,23+/m0/s1
• InChIKey: ZWYZOITXERAYTN-SFYKDHMMSA-N
• XLogP: 2.52
• TPSA: 144.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 (2S)-2-[[(2R,4R)-3-(3-acetylsulfanylpropanoyl)-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2R,4R)-3-(3-acetylsulfanylpropanoyl)-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 13316873) is (2S)-2-[[(2R,4R)-3-(3-acetylsulfanylpropanoyl)-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

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

The canonical SMILES for (2S)-2-[[(2R,4R)-3-(3-acetylsulfanylpropanoyl)-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(=O)SCCC(=O)N1[C@@H](c2ccccc2O)SC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

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

The InChIKey is ZWYZOITXERAYTN-SFYKDHMMSA-N. The full InChI is InChI=1S/C24H26N2O7S2/c1-14(27)34-11-10-21(30)26-19(13-35-23(26)17-4-2-3-5-20(17)29)22(31)25-18(24(32)33)12-15-6-8-16(28)9-7-15/h2-9,18-19,23,28-29H,10-13H2,1H3,(H,25,31)(H,32,33)/t18-,19-,23+/m0/s1.

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

(2S)-2-[[(2R,4R)-3-(3-acetylsulfanylpropanoyl)-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 518.61 g/mol, XLogP of 2.52, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,4R)-3-(3-acetylsulfanylpropanoyl)-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 13316873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).