methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate

C36H33NO3 — CID 101405687

IUPACmethyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Oc2ccc(C)cc2)cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H33NO3/c1-27-18-22-32(23-19-27)40-33-24-20-28(21-25-33)26-34(35(38)39-2)37-36(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-25,34,37H,26H2,1-2H3/t34-/m0/s1
InChIKeyFVMURNRNSWMFAS-UMSFTDKQSA-N
MW527.66 g/mol
LogP7.45
Rot. Bonds10

About methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate

methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate (PubChem CID 101405687) has the molecular formula C36H33NO3 and a molecular weight of 527.66 g/mol. Its IUPAC name is methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate
PubChem CID101405687
Molecular FormulaC36H33NO3
Molecular Weight527.66 g/mol
Exact Mass527.25
IUPAC Namemethyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Oc2ccc(C)cc2)cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H33NO3/c1-27-18-22-32(23-19-27)40-33-24-20-28(21-25-33)26-34(35(38)39-2)37-36(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-25,34,37H,26H2,1-2H3/t34-/m0/s1
InChIKeyFVMURNRNSWMFAS-UMSFTDKQSA-N
XLogP7.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-2-(tritylamino)propanoate
CID 124597074
(2S)-2-(tritylamino)-3-(4-trityloxyphenyl)propanoic acid
CID 15725604
methyl (2S)-3-phenyl-2-(2-tritylhydrazinyl)propanoate
CID 142662047
benzyl (2S)-3-(4-hydroxyphenyl)-2-(tritylamino)propanoate
CID 139081333
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
methyl (2S)-3-[4-(4-benzoylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91615104
methyl (2S)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-phenylpropanoate
CID 95401153
methyl (2S)-3-(4-phenylphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 118356487
methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
CID 140972892
methyl 3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]-2-(tritylamino)propanoate
CID 174152863
methyl (2S)-3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]-2-(tritylamino)propanoate
CID 164588658
methyl 2-(ethoxycarbonylamino)-3-(4-methylphenyl)propanoate
CID 134397352

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate?
The IUPAC name of methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate (CID 101405687) is methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate is COC(=O)[C@H](Cc1ccc(Oc2ccc(C)cc2)cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate?
The InChIKey is FVMURNRNSWMFAS-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H33NO3/c1-27-18-22-32(23-19-27)40-33-24-20-28(21-25-33)26-34(35(38)39-2)37-36(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-25,34,37H,26H2,1-2H3/t34-/m0/s1.
What are the key properties of methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate?
methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate has a molecular weight of 527.66 g/mol, XLogP of 7.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate is sourced from PubChem (CID 101405687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).