tert-butyl (2S)-2-[(1R,2R)-3-[[4-(acetamidomethyl)phenyl]methylsulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate

C24H37N3O7S — CID 130383678

About tert-butyl (2S)-2-[(1R,2R)-3-[[4-(acetamidomethyl)phenyl]methylsulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1R,2R)-3-[[4-(acetamidomethyl)phenyl]methylsulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 130383678) has the molecular formula C24H37N3O7S and a molecular weight of 511.64 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R,2R)-3-[[4-(acetamidomethyl)phenyl]methylsulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(1R,2R)-3-[[4-(acetamidomethyl)phenyl]methylsulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
• PubChem CID: 130383678
• Molecular Formula: C24H37N3O7S
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.24
• IUPAC Name: tert-butyl (2S)-2-[(1R,2R)-3-[[4-(acetamidomethyl)phenyl]methylsulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
• SMILES: CO[C@H]([C@@H](C)C(=O)NS(=O)(=O)Cc1ccc(CNC(C)=O)cc1)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H37N3O7S/c1-16(21(33-6)20-8-7-13-27(20)23(30)34-24(3,4)5)22(29)26-35(31,32)15-19-11-9-18(10-12-19)14-25-17(2)28/h9-12,16,20-21H,7-8,13-15H2,1-6H3,(H,25,28)(H,26,29)/t16-,20+,21-/m1/s1
• InChIKey: RHECMFUPFFODTJ-TYCQWZJGSA-N
• XLogP: 2.32
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R,2R)-3-[[4-(acetamidomethyl)phenyl]methylsulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[(1R,2R)-3-[[4-(acetamidomethyl)phenyl]methylsulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate (CID 130383678) is tert-butyl (2S)-2-[(1R,2R)-3-[[4-(acetamidomethyl)phenyl]methylsulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[(1R,2R)-3-[[4-(acetamidomethyl)phenyl]methylsulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[(1R,2R)-3-[[4-(acetamidomethyl)phenyl]methylsulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate is CO[C@H]([C@@H](C)C(=O)NS(=O)(=O)Cc1ccc(CNC(C)=O)cc1)[C@@H]1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[(1R,2R)-3-[[4-(acetamidomethyl)phenyl]methylsulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?

The InChIKey is RHECMFUPFFODTJ-TYCQWZJGSA-N. The full InChI is InChI=1S/C24H37N3O7S/c1-16(21(33-6)20-8-7-13-27(20)23(30)34-24(3,4)5)22(29)26-35(31,32)15-19-11-9-18(10-12-19)14-25-17(2)28/h9-12,16,20-21H,7-8,13-15H2,1-6H3,(H,25,28)(H,26,29)/t16-,20+,21-/m1/s1.

What are the key properties of tert-butyl (2S)-2-[(1R,2R)-3-[[4-(acetamidomethyl)phenyl]methylsulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[(1R,2R)-3-[[4-(acetamidomethyl)phenyl]methylsulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 511.64 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(1R,2R)-3-[[4-(acetamidomethyl)phenyl]methylsulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 130383678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).