methyl (2S)-5,5-difluoro-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylphenyl)hexanoate

C24H29F2NO5 — CID 166441516

IUPACmethyl (2S)-5,5-difluoro-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylphenyl)hexanoate
SMILESCOC(=O)[C@H](CCC(F)(F)C(O)c1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H29F2NO5/c1-23(2,3)32-22(30)27-19(21(29)31-4)14-15-24(25,26)20(28)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-13,19-20,28H,14-15H2,1-4H3,(H,27,30)/t19-,20?/m0/s1
InChIKeyPXKMJVDKJUKCGX-XJDOXCRVSA-N
MW449.49 g/mol
LogP4.87
Rot. Bonds8

About methyl (2S)-5,5-difluoro-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylphenyl)hexanoate

methyl (2S)-5,5-difluoro-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylphenyl)hexanoate (PubChem CID 166441516) has the molecular formula C24H29F2NO5 and a molecular weight of 449.49 g/mol. Its IUPAC name is methyl (2S)-5,5-difluoro-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylphenyl)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-5,5-difluoro-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylphenyl)hexanoate
PubChem CID166441516
Molecular FormulaC24H29F2NO5
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Namemethyl (2S)-5,5-difluoro-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylphenyl)hexanoate
SMILESCOC(=O)[C@H](CCC(F)(F)C(O)c1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H29F2NO5/c1-23(2,3)32-22(30)27-19(21(29)31-4)14-15-24(25,26)20(28)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-13,19-20,28H,14-15H2,1-4H3,(H,27,30)/t19-,20?/m0/s1
InChIKeyPXKMJVDKJUKCGX-XJDOXCRVSA-N
XLogP4.87
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5,5-difluoro-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylphenyl)hexanoate?
The IUPAC name of methyl (2S)-5,5-difluoro-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylphenyl)hexanoate (CID 166441516) is methyl (2S)-5,5-difluoro-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylphenyl)hexanoate.
What is the SMILES notation for methyl (2S)-5,5-difluoro-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylphenyl)hexanoate?
The canonical SMILES for methyl (2S)-5,5-difluoro-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylphenyl)hexanoate is COC(=O)[C@H](CCC(F)(F)C(O)c1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-5,5-difluoro-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylphenyl)hexanoate?
The InChIKey is PXKMJVDKJUKCGX-XJDOXCRVSA-N. The full InChI is InChI=1S/C24H29F2NO5/c1-23(2,3)32-22(30)27-19(21(29)31-4)14-15-24(25,26)20(28)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-13,19-20,28H,14-15H2,1-4H3,(H,27,30)/t19-,20?/m0/s1.
What are the key properties of methyl (2S)-5,5-difluoro-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylphenyl)hexanoate?
methyl (2S)-5,5-difluoro-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylphenyl)hexanoate has a molecular weight of 449.49 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5,5-difluoro-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylphenyl)hexanoate is sourced from PubChem (CID 166441516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).