tert-butyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate

C24H35N3O6 — CID 14801864

About tert-butyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate

tert-butyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate (PubChem CID 14801864) has the molecular formula C24H35N3O6 and a molecular weight of 461.56 g/mol. Its IUPAC name is tert-butyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
• PubChem CID: 14801864
• Molecular Formula: C24H35N3O6
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.25
• IUPAC Name: tert-butyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
• SMILES: CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H35N3O6/c1-7-32-21(29)18(14-13-17-11-9-8-10-12-17)25-16(2)20(28)27-19(15-26(6)23(27)31)22(30)33-24(3,4)5/h8-12,16,18-19,25H,7,13-15H2,1-6H3/t16-,18-,19-/m0/s1
• InChIKey: YCHKNKZKPFFKEV-WDSOQIARSA-N
• XLogP: 2.13
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate?

The IUPAC name of tert-butyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate (CID 14801864) is tert-butyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate.

What is the SMILES notation for tert-butyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate?

The canonical SMILES for tert-butyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate is CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate?

The InChIKey is YCHKNKZKPFFKEV-WDSOQIARSA-N. The full InChI is InChI=1S/C24H35N3O6/c1-7-32-21(29)18(14-13-17-11-9-8-10-12-17)25-16(2)20(28)27-19(15-26(6)23(27)31)22(30)33-24(3,4)5/h8-12,16,18-19,25H,7,13-15H2,1-6H3/t16-,18-,19-/m0/s1.

What are the key properties of tert-butyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate?

tert-butyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate is sourced from PubChem (CID 14801864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).