[3-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate

C28H35N3O6S — CID 10768832

About [3-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate

[3-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate (PubChem CID 10768832) has the molecular formula C28H35N3O6S and a molecular weight of 541.67 g/mol. Its IUPAC name is [3-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate.

Molecular Properties

• Compound Name: [3-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
• PubChem CID: 10768832
• Molecular Formula: C28H35N3O6S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.22
• IUPAC Name: [3-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
• SMILES: CC(=O)Oc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC[C@H]2C(=O)NC(C)(C)C)c1C
• InChI: InChI=1S/C28H35N3O6S/c1-17-20(12-9-13-23(17)37-18(2)32)25(34)29-21(14-19-10-7-6-8-11-19)24(33)27(36)31-16-38-15-22(31)26(35)30-28(3,4)5/h6-13,21-22,24,33H,14-16H2,1-5H3,(H,29,34)(H,30,35)/t21-,22-,24-/m0/s1
• InChIKey: RYAMNPOTTNJYAD-FIXSFTCYSA-N
• XLogP: 2.44
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?

The IUPAC name of [3-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate (CID 10768832) is [3-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate.

What is the SMILES notation for [3-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?

The canonical SMILES for [3-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate is CC(=O)Oc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC[C@H]2C(=O)NC(C)(C)C)c1C.

What is the InChIKey of [3-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?

The InChIKey is RYAMNPOTTNJYAD-FIXSFTCYSA-N. The full InChI is InChI=1S/C28H35N3O6S/c1-17-20(12-9-13-23(17)37-18(2)32)25(34)29-21(14-19-10-7-6-8-11-19)24(33)27(36)31-16-38-15-22(31)26(35)30-28(3,4)5/h6-13,21-22,24,33H,14-16H2,1-5H3,(H,29,34)(H,30,35)/t21-,22-,24-/m0/s1.

What are the key properties of [3-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?

[3-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate has a molecular weight of 541.67 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate is sourced from PubChem (CID 10768832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).