3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C25H31N3O5S — CID 69423152

About 3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 69423152) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
• PubChem CID: 69423152
• Molecular Formula: C25H31N3O5S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.20
• IUPAC Name: 3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
• SMILES: Cc1ccccc1CNC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)O
• InChI: InChI=1S/C25H31N3O5S/c1-16-9-7-8-12-18(16)14-26-24(33)27-19(13-17-10-5-4-6-11-17)20(29)22(30)28-15-34-25(2,3)21(28)23(31)32/h4-12,19-21,29H,13-15H2,1-3H3,(H,31,32)(H2,26,27,33)/t19-,20-,21?/m0/s1
• InChIKey: XVQYLZLGFFNDBS-AHTKWCMKSA-N
• XLogP: 2.53
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?

The IUPAC name of 3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 69423152) is 3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

What is the SMILES notation for 3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?

The canonical SMILES for 3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is Cc1ccccc1CNC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)O.

What is the InChIKey of 3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?

The InChIKey is XVQYLZLGFFNDBS-AHTKWCMKSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-16-9-7-8-12-18(16)14-26-24(33)27-19(13-17-10-5-4-6-11-17)20(29)22(30)28-15-34-25(2,3)21(28)23(31)32/h4-12,19-21,29H,13-15H2,1-3H3,(H,31,32)(H2,26,27,33)/t19-,20-,21?/m0/s1.

What are the key properties of 3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?

3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 485.61 g/mol, XLogP of 2.53, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 69423152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).