[(2S,3S)-4-[(4S)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-oxazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamic acid

C25H31N3O6 — CID 69424619

About [(2S,3S)-4-[(4S)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-oxazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamic acid

[(2S,3S)-4-[(4S)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-oxazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamic acid (PubChem CID 69424619) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is [(2S,3S)-4-[(4S)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-oxazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3S)-4-[(4S)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-oxazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 69424619
• Molecular Formula: C25H31N3O6
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.22
• IUPAC Name: [(2S,3S)-4-[(4S)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-oxazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamic acid
• SMILES: Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O)COC1(C)C
• InChI: InChI=1S/C25H31N3O6/c1-16-9-7-8-12-18(16)14-26-22(30)21-25(2,3)34-15-28(21)23(31)20(29)19(27-24(32)33)13-17-10-5-4-6-11-17/h4-12,19-21,27,29H,13-15H2,1-3H3,(H,26,30)(H,32,33)/t19-,20-,21+/m0/s1
• InChIKey: AZSZGQOSVCDWIE-PCCBWWKXSA-N
• XLogP: 1.81
• TPSA: 128.20 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	469.54
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-[(4S)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-oxazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamic acid?

The IUPAC name of [(2S,3S)-4-[(4S)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-oxazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamic acid (CID 69424619) is [(2S,3S)-4-[(4S)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-oxazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3S)-4-[(4S)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-oxazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamic acid?

The canonical SMILES for [(2S,3S)-4-[(4S)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-oxazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamic acid is Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O)COC1(C)C.

What is the InChIKey of [(2S,3S)-4-[(4S)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-oxazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is AZSZGQOSVCDWIE-PCCBWWKXSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-16-9-7-8-12-18(16)14-26-22(30)21-25(2,3)34-15-28(21)23(31)20(29)19(27-24(32)33)13-17-10-5-4-6-11-17/h4-12,19-21,27,29H,13-15H2,1-3H3,(H,26,30)(H,32,33)/t19-,20-,21+/m0/s1.

What are the key properties of [(2S,3S)-4-[(4S)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-oxazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamic acid?

[(2S,3S)-4-[(4S)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-oxazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 469.54 g/mol, XLogP of 1.81, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-4-[(4S)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-oxazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 69424619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).