[(2S,3S)-3-amino-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxo-4-phenylbutan-2-yl] 4-nitrobenzoate;hydrochloride

C27H35ClN4O6S — CID 45264948

About [(2S,3S)-3-amino-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxo-4-phenylbutan-2-yl] 4-nitrobenzoate;hydrochloride

[(2S,3S)-3-amino-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxo-4-phenylbutan-2-yl] 4-nitrobenzoate;hydrochloride (PubChem CID 45264948) has the molecular formula C27H35ClN4O6S and a molecular weight of 579.12 g/mol. Its IUPAC name is [(2S,3S)-3-amino-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxo-4-phenylbutan-2-yl] 4-nitrobenzoate;hydrochloride.

Molecular Properties

• Compound Name: [(2S,3S)-3-amino-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxo-4-phenylbutan-2-yl] 4-nitrobenzoate;hydrochloride
• PubChem CID: 45264948
• Molecular Formula: C27H35ClN4O6S
• Molecular Weight: 579.12 g/mol
• Exact Mass: 578.20
• IUPAC Name: [(2S,3S)-3-amino-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxo-4-phenylbutan-2-yl] 4-nitrobenzoate;hydrochloride
• SMILES: CC(C)(C)NC(=O)[C@H]1N(C(=O)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](N)Cc2ccccc2)CSC1(C)C.Cl
• InChI: InChI=1S/C27H34N4O6S.ClH/c1-26(2,3)29-23(32)22-27(4,5)38-16-30(22)24(33)21(20(28)15-17-9-7-6-8-10-17)37-25(34)18-11-13-19(14-12-18)31(35)36;/h6-14,20-22H,15-16,28H2,1-5H3,(H,29,32);1H/t20-,21-,22+;/m0./s1
• InChIKey: JIJXMXGZAVMKFQ-DGOYXABZSA-N
• XLogP: 3.71
• TPSA: 144.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.12
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-amino-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxo-4-phenylbutan-2-yl] 4-nitrobenzoate;hydrochloride?

The IUPAC name of [(2S,3S)-3-amino-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxo-4-phenylbutan-2-yl] 4-nitrobenzoate;hydrochloride (CID 45264948) is [(2S,3S)-3-amino-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxo-4-phenylbutan-2-yl] 4-nitrobenzoate;hydrochloride.

What is the SMILES notation for [(2S,3S)-3-amino-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxo-4-phenylbutan-2-yl] 4-nitrobenzoate;hydrochloride?

The canonical SMILES for [(2S,3S)-3-amino-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxo-4-phenylbutan-2-yl] 4-nitrobenzoate;hydrochloride is CC(C)(C)NC(=O)[C@H]1N(C(=O)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](N)Cc2ccccc2)CSC1(C)C.Cl.

What is the InChIKey of [(2S,3S)-3-amino-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxo-4-phenylbutan-2-yl] 4-nitrobenzoate;hydrochloride?

The InChIKey is JIJXMXGZAVMKFQ-DGOYXABZSA-N. The full InChI is InChI=1S/C27H34N4O6S.ClH/c1-26(2,3)29-23(32)22-27(4,5)38-16-30(22)24(33)21(20(28)15-17-9-7-6-8-10-17)37-25(34)18-11-13-19(14-12-18)31(35)36;/h6-14,20-22H,15-16,28H2,1-5H3,(H,29,32);1H/t20-,21-,22+;/m0./s1.

What are the key properties of [(2S,3S)-3-amino-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxo-4-phenylbutan-2-yl] 4-nitrobenzoate;hydrochloride?

[(2S,3S)-3-amino-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxo-4-phenylbutan-2-yl] 4-nitrobenzoate;hydrochloride has a molecular weight of 579.12 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-amino-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxo-4-phenylbutan-2-yl] 4-nitrobenzoate;hydrochloride is sourced from PubChem (CID 45264948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).