tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C27H33NO6S — CID 67588363

About tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 67588363) has the molecular formula C27H33NO6S and a molecular weight of 499.63 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• PubChem CID: 67588363
• Molecular Formula: C27H33NO6S
• Molecular Weight: 499.63 g/mol
• Exact Mass: 499.20
• IUPAC Name: tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• SMILES: Cc1ccc(C#Cc2ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)[C@H](C)C(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C27H33NO6S/c1-19-9-11-21(12-10-19)13-14-22-15-17-23(18-16-22)35(31,32)28(25(30)34-27(6,7)8)20(2)24(29)33-26(3,4)5/h9-12,15-18,20H,1-8H3/t20-/m1/s1
• InChIKey: DSHDNCZLLCEEPJ-HXUWFJFHSA-N
• XLogP: 5.05
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.63
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The IUPAC name of tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 67588363) is tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

What is the SMILES notation for tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The canonical SMILES for tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is Cc1ccc(C#Cc2ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)[C@H](C)C(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The InChIKey is DSHDNCZLLCEEPJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H33NO6S/c1-19-9-11-21(12-10-19)13-14-22-15-17-23(18-16-22)35(31,32)28(25(30)34-27(6,7)8)20(2)24(29)33-26(3,4)5/h9-12,15-18,20H,1-8H3/t20-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 499.63 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 67588363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).