methyl (2R)-2-[[[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl]oxycarbonylamino]methyl]-4-methylpentanoate

C26H33F2NO4 — CID 167455799

IUPACmethyl (2R)-2-[[[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl]oxycarbonylamino]methyl]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CNC(=O)OC(C(C)C)C(F)(F)c1cccc(-c2ccccc2)c1)CC(C)C
InChIInChI=1S/C26H33F2NO4/c1-17(2)14-21(24(30)32-5)16-29-25(31)33-23(18(3)4)26(27,28)22-13-9-12-20(15-22)19-10-7-6-8-11-19/h6-13,15,17-18,21,23H,14,16H2,1-5H3,(H,29,31)/t21-,23?/m1/s1
InChIKeyIJUVHLYPXGUZIS-FKHAVUOCSA-N
MW461.55 g/mol
LogP6.03
Rot. Bonds10

About methyl (2R)-2-[[[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl]oxycarbonylamino]methyl]-4-methylpentanoate

methyl (2R)-2-[[[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl]oxycarbonylamino]methyl]-4-methylpentanoate (PubChem CID 167455799) has the molecular formula C26H33F2NO4 and a molecular weight of 461.55 g/mol. Its IUPAC name is methyl (2R)-2-[[[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl]oxycarbonylamino]methyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl]oxycarbonylamino]methyl]-4-methylpentanoate
PubChem CID167455799
Molecular FormulaC26H33F2NO4
Molecular Weight461.55 g/mol
Exact Mass461.24
IUPAC Namemethyl (2R)-2-[[[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl]oxycarbonylamino]methyl]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CNC(=O)OC(C(C)C)C(F)(F)c1cccc(-c2ccccc2)c1)CC(C)C
InChIInChI=1S/C26H33F2NO4/c1-17(2)14-21(24(30)32-5)16-29-25(31)33-23(18(3)4)26(27,28)22-13-9-12-20(15-22)19-10-7-6-8-11-19/h6-13,15,17-18,21,23H,14,16H2,1-5H3,(H,29,31)/t21-,23?/m1/s1
InChIKeyIJUVHLYPXGUZIS-FKHAVUOCSA-N
XLogP6.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.55
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-2-[[[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl]oxycarbonylamino]methyl]-4-methylpentanoate with MolForge

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Related Compounds

[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl] acetate
CID 167455564
(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoic acid
CID 167455419
methyl (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 167455735
methyl (2S)-4-methyl-2-(2-tritylhydrazinyl)pentanoate
CID 142662042
(2R)-2-[[[(1R)-1-(9H-fluoren-9-yl)ethoxy]carbonylamino]methyl]-4-methylpentanoic acid
CID 71654615
2,2-difluoro-N-(2-methylpropyl)-2-phenylacetamide
CID 134954879
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate
CID 162534582
methyl (2S)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylpentanoate
CID 103954829
methyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate
CID 117242158
methyl 4-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanoate
CID 63900664
(2S)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 67172578

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl]oxycarbonylamino]methyl]-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-[[[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl]oxycarbonylamino]methyl]-4-methylpentanoate (CID 167455799) is methyl (2R)-2-[[[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl]oxycarbonylamino]methyl]-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[[[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl]oxycarbonylamino]methyl]-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[[[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl]oxycarbonylamino]methyl]-4-methylpentanoate is COC(=O)[C@@H](CNC(=O)OC(C(C)C)C(F)(F)c1cccc(-c2ccccc2)c1)CC(C)C.
What is the InChIKey of methyl (2R)-2-[[[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl]oxycarbonylamino]methyl]-4-methylpentanoate?
The InChIKey is IJUVHLYPXGUZIS-FKHAVUOCSA-N. The full InChI is InChI=1S/C26H33F2NO4/c1-17(2)14-21(24(30)32-5)16-29-25(31)33-23(18(3)4)26(27,28)22-13-9-12-20(15-22)19-10-7-6-8-11-19/h6-13,15,17-18,21,23H,14,16H2,1-5H3,(H,29,31)/t21-,23?/m1/s1.
What are the key properties of methyl (2R)-2-[[[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl]oxycarbonylamino]methyl]-4-methylpentanoate?
methyl (2R)-2-[[[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl]oxycarbonylamino]methyl]-4-methylpentanoate has a molecular weight of 461.55 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl]oxycarbonylamino]methyl]-4-methylpentanoate is sourced from PubChem (CID 167455799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).