tert-butyl (2S)-1-[(2S)-2-[(1-methoxy-1,5-dioxo-5-thiophen-2-ylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate

C22H32N2O6S — CID 70484536

About tert-butyl (2S)-1-[(2S)-2-[(1-methoxy-1,5-dioxo-5-thiophen-2-ylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2S)-2-[(1-methoxy-1,5-dioxo-5-thiophen-2-ylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 70484536) has the molecular formula C22H32N2O6S and a molecular weight of 452.57 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2S)-2-[(1-methoxy-1,5-dioxo-5-thiophen-2-ylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-1-[(2S)-2-[(1-methoxy-1,5-dioxo-5-thiophen-2-ylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 70484536
• Molecular Formula: C22H32N2O6S
• Molecular Weight: 452.57 g/mol
• Exact Mass: 452.20
• IUPAC Name: tert-butyl (2S)-1-[(2S)-2-[(1-methoxy-1,5-dioxo-5-thiophen-2-ylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)C(CCC(=O)c1cccs1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H32N2O6S/c1-14(19(26)24-12-6-8-16(24)21(28)30-22(2,3)4)23-15(20(27)29-5)10-11-17(25)18-9-7-13-31-18/h7,9,13-16,23H,6,8,10-12H2,1-5H3/t14-,15?,16-/m0/s1
• InChIKey: SDDINRZCGRONGM-AQOJYXMDSA-N
• XLogP: 2.56
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.57
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2S)-2-[(1-methoxy-1,5-dioxo-5-thiophen-2-ylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2S)-1-[(2S)-2-[(1-methoxy-1,5-dioxo-5-thiophen-2-ylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate (CID 70484536) is tert-butyl (2S)-1-[(2S)-2-[(1-methoxy-1,5-dioxo-5-thiophen-2-ylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S)-1-[(2S)-2-[(1-methoxy-1,5-dioxo-5-thiophen-2-ylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2S)-1-[(2S)-2-[(1-methoxy-1,5-dioxo-5-thiophen-2-ylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate is COC(=O)C(CCC(=O)c1cccs1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-1-[(2S)-2-[(1-methoxy-1,5-dioxo-5-thiophen-2-ylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate?

The InChIKey is SDDINRZCGRONGM-AQOJYXMDSA-N. The full InChI is InChI=1S/C22H32N2O6S/c1-14(19(26)24-12-6-8-16(24)21(28)30-22(2,3)4)23-15(20(27)29-5)10-11-17(25)18-9-7-13-31-18/h7,9,13-16,23H,6,8,10-12H2,1-5H3/t14-,15?,16-/m0/s1.

What are the key properties of tert-butyl (2S)-1-[(2S)-2-[(1-methoxy-1,5-dioxo-5-thiophen-2-ylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate?

tert-butyl (2S)-1-[(2S)-2-[(1-methoxy-1,5-dioxo-5-thiophen-2-ylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 452.57 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-1-[(2S)-2-[(1-methoxy-1,5-dioxo-5-thiophen-2-ylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70484536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).