ditert-butyl (4S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C34H49NO10S — CID 89120215

About ditert-butyl (4S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

ditert-butyl (4S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 89120215) has the molecular formula C34H49NO10S and a molecular weight of 663.83 g/mol. Its IUPAC name is ditert-butyl (4S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (4S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
• PubChem CID: 89120215
• Molecular Formula: C34H49NO10S
• Molecular Weight: 663.83 g/mol
• Exact Mass: 663.31
• IUPAC Name: ditert-butyl (4S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
• SMILES: Cc1ccc(S(=O)(=O)OCCOc2ccc(CC(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C34H49NO10S/c1-23-11-17-27(18-12-23)46(39,40)42-20-19-41-26-15-13-24(14-16-26)21-25(29(36)43-32(2,3)4)22-28(30(37)44-33(5,6)7)35-31(38)45-34(8,9)10/h11-18,25,28H,19-22H2,1-10H3,(H,35,38)/t25?,28-/m0/s1
• InChIKey: GONCXYMVIJOPRF-NMXAJACMSA-N
• XLogP: 5.90
• TPSA: 143.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.83
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 (4S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The IUPAC name of ditert-butyl (4S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 89120215) is ditert-butyl (4S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (4S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The canonical SMILES for ditert-butyl (4S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is Cc1ccc(S(=O)(=O)OCCOc2ccc(CC(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of ditert-butyl (4S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The InChIKey is GONCXYMVIJOPRF-NMXAJACMSA-N. The full InChI is InChI=1S/C34H49NO10S/c1-23-11-17-27(18-12-23)46(39,40)42-20-19-41-26-15-13-24(14-16-26)21-25(29(36)43-32(2,3)4)22-28(30(37)44-33(5,6)7)35-31(38)45-34(8,9)10/h11-18,25,28H,19-22H2,1-10H3,(H,35,38)/t25?,28-/m0/s1.

What are the key properties of ditert-butyl (4S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

ditert-butyl (4S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 663.83 g/mol, XLogP of 5.90, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (4S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 89120215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).