benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylate

C23H31N3O7 — CID 101113355

About benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylate

benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 101113355) has the molecular formula C23H31N3O7 and a molecular weight of 461.52 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylate
• PubChem CID: 101113355
• Molecular Formula: C23H31N3O7
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.22
• IUPAC Name: benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1C(=O)CC[C@H]1C(=O)OCc1ccccc1
• InChI: InChI=1S/C23H31N3O7/c1-14(25-22(31)33-23(3,4)5)19(28)24-15(2)20(29)26-17(11-12-18(26)27)21(30)32-13-16-9-7-6-8-10-16/h6-10,14-15,17H,11-13H2,1-5H3,(H,24,28)(H,25,31)/t14-,15-,17-/m0/s1
• InChIKey: USTVJJZHHITSJO-ZOBUZTSGSA-N
• XLogP: 1.67
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylate?

The IUPAC name of benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylate (CID 101113355) is benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylate.

What is the SMILES notation for benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylate?

The canonical SMILES for benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1C(=O)CC[C@H]1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylate?

The InChIKey is USTVJJZHHITSJO-ZOBUZTSGSA-N. The full InChI is InChI=1S/C23H31N3O7/c1-14(25-22(31)33-23(3,4)5)19(28)24-15(2)20(29)26-17(11-12-18(26)27)21(30)32-13-16-9-7-6-8-10-16/h6-10,14-15,17H,11-13H2,1-5H3,(H,24,28)(H,25,31)/t14-,15-,17-/m0/s1.

What are the key properties of benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylate?

benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 461.52 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 101113355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).