[3-hydroxy-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenoxy)propyl]phenyl] N,N-dimethylcarbamate

C24H32N2O6S — CID 90814167

About [3-hydroxy-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenoxy)propyl]phenyl] N,N-dimethylcarbamate

[3-hydroxy-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenoxy)propyl]phenyl] N,N-dimethylcarbamate (PubChem CID 90814167) has the molecular formula C24H32N2O6S and a molecular weight of 476.60 g/mol. Its IUPAC name is [3-hydroxy-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenoxy)propyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [3-hydroxy-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenoxy)propyl]phenyl] N,N-dimethylcarbamate
• PubChem CID: 90814167
• Molecular Formula: C24H32N2O6S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.20
• IUPAC Name: [3-hydroxy-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenoxy)propyl]phenyl] N,N-dimethylcarbamate
• SMILES: CSc1ccc(OCC[C@@H](NC(=O)OC(C)(C)C)c2ccc(OC(=O)N(C)C)cc2O)cc1
• InChI: InChI=1S/C24H32N2O6S/c1-24(2,3)32-22(28)25-20(13-14-30-16-7-10-18(33-6)11-8-16)19-12-9-17(15-21(19)27)31-23(29)26(4)5/h7-12,15,20,27H,13-14H2,1-6H3,(H,25,28)/t20-/m1/s1
• InChIKey: MTHKJEMZHGSBIJ-HXUWFJFHSA-N
• XLogP: 5.21
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenoxy)propyl]phenyl] N,N-dimethylcarbamate?

The IUPAC name of [3-hydroxy-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenoxy)propyl]phenyl] N,N-dimethylcarbamate (CID 90814167) is [3-hydroxy-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenoxy)propyl]phenyl] N,N-dimethylcarbamate.

What is the SMILES notation for [3-hydroxy-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenoxy)propyl]phenyl] N,N-dimethylcarbamate?

The canonical SMILES for [3-hydroxy-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenoxy)propyl]phenyl] N,N-dimethylcarbamate is CSc1ccc(OCC[C@@H](NC(=O)OC(C)(C)C)c2ccc(OC(=O)N(C)C)cc2O)cc1.

What is the InChIKey of [3-hydroxy-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenoxy)propyl]phenyl] N,N-dimethylcarbamate?

The InChIKey is MTHKJEMZHGSBIJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H32N2O6S/c1-24(2,3)32-22(28)25-20(13-14-30-16-7-10-18(33-6)11-8-16)19-12-9-17(15-21(19)27)31-23(29)26(4)5/h7-12,15,20,27H,13-14H2,1-6H3,(H,25,28)/t20-/m1/s1.

What are the key properties of [3-hydroxy-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenoxy)propyl]phenyl] N,N-dimethylcarbamate?

[3-hydroxy-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenoxy)propyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 476.60 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenoxy)propyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 90814167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).