methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoate

C32H39NO5S — CID 24823473

IUPACmethyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(CCN(C[C@H](O)c3ccccc3)C(=O)OC(C)(C)C)cc2)cc1SC(C)C
InChIInChI=1S/C32H39NO5S/c1-22(2)39-29-20-26(16-17-27(29)30(35)37-6)24-14-12-23(13-15-24)18-19-33(31(36)38-32(3,4)5)21-28(34)25-10-8-7-9-11-25/h7-17,20,22,28,34H,18-19,21H2,1-6H3/t28-/m0/s1
InChIKeyRDLMBWALUMEMJS-NDEPHWFRSA-N
MW549.73 g/mol
LogP7.15
Rot. Bonds10

About methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoate

methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoate (PubChem CID 24823473) has the molecular formula C32H39NO5S and a molecular weight of 549.73 g/mol. Its IUPAC name is methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoate
PubChem CID24823473
Molecular FormulaC32H39NO5S
Molecular Weight549.73 g/mol
Exact Mass549.25
IUPAC Namemethyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(CCN(C[C@H](O)c3ccccc3)C(=O)OC(C)(C)C)cc2)cc1SC(C)C
InChIInChI=1S/C32H39NO5S/c1-22(2)39-29-20-26(16-17-27(29)30(35)37-6)24-14-12-23(13-15-24)18-19-33(31(36)38-32(3,4)5)21-28(34)25-10-8-7-9-11-25/h7-17,20,22,28,34H,18-19,21H2,1-6H3/t28-/m0/s1
InChIKeyRDLMBWALUMEMJS-NDEPHWFRSA-N
XLogP7.15
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.73
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoate?
The IUPAC name of methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoate (CID 24823473) is methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoate.
What is the SMILES notation for methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoate?
The canonical SMILES for methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoate is COC(=O)c1ccc(-c2ccc(CCN(C[C@H](O)c3ccccc3)C(=O)OC(C)(C)C)cc2)cc1SC(C)C.
What is the InChIKey of methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoate?
The InChIKey is RDLMBWALUMEMJS-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H39NO5S/c1-22(2)39-29-20-26(16-17-27(29)30(35)37-6)24-14-12-23(13-15-24)18-19-33(31(36)38-32(3,4)5)21-28(34)25-10-8-7-9-11-25/h7-17,20,22,28,34H,18-19,21H2,1-6H3/t28-/m0/s1.
What are the key properties of methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoate?
methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoate has a molecular weight of 549.73 g/mol, XLogP of 7.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoate is sourced from PubChem (CID 24823473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).