ditert-butyl (2S,4S)-2-[3-(4-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C28H45NO9S — CID 59575466

About ditert-butyl (2S,4S)-2-[3-(4-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

ditert-butyl (2S,4S)-2-[3-(4-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 59575466) has the molecular formula C28H45NO9S and a molecular weight of 571.73 g/mol. Its IUPAC name is ditert-butyl (2S,4S)-2-[3-(4-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S,4S)-2-[3-(4-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
• PubChem CID: 59575466
• Molecular Formula: C28H45NO9S
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.28
• IUPAC Name: ditert-butyl (2S,4S)-2-[3-(4-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
• SMILES: Cc1ccc(S(=O)(=O)OCCC[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C28H45NO9S/c1-19-13-15-21(16-14-19)39(33,34)35-17-11-12-20(23(30)36-26(2,3)4)18-22(24(31)37-27(5,6)7)29-25(32)38-28(8,9)10/h13-16,20,22H,11-12,17-18H2,1-10H3,(H,29,32)/t20-,22-/m0/s1
• InChIKey: WYQYXUGEBZQJFX-UNMCSNQZSA-N
• XLogP: 5.06
• TPSA: 134.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.73
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4S)-2-[3-(4-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S,4S)-2-[3-(4-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 59575466) is ditert-butyl (2S,4S)-2-[3-(4-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S,4S)-2-[3-(4-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S,4S)-2-[3-(4-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is Cc1ccc(S(=O)(=O)OCCC[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of ditert-butyl (2S,4S)-2-[3-(4-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The InChIKey is WYQYXUGEBZQJFX-UNMCSNQZSA-N. The full InChI is InChI=1S/C28H45NO9S/c1-19-13-15-21(16-14-19)39(33,34)35-17-11-12-20(23(30)36-26(2,3)4)18-22(24(31)37-27(5,6)7)29-25(32)38-28(8,9)10/h13-16,20,22H,11-12,17-18H2,1-10H3,(H,29,32)/t20-,22-/m0/s1.

What are the key properties of ditert-butyl (2S,4S)-2-[3-(4-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

ditert-butyl (2S,4S)-2-[3-(4-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 571.73 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S,4S)-2-[3-(4-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 59575466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).