tert-butylazanium;methanol;(2S)-3-phenyl-2-(tritylamino)propanoate

C33H40N2O3 — CID 139146257

IUPACtert-butylazanium;methanol;(2S)-3-phenyl-2-(tritylamino)propanoate
SMILESCC(C)(C)[NH3+].CO.O=C([O-])[C@H](Cc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25NO2.C4H11N.CH4O/c30-27(31)26(21-22-13-5-1-6-14-22)29-28(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;1-4(2,3)5;1-2/h1-20,26,29H,21H2,(H,30,31);5H2,1-3H3;2H,1H3/t26-;;/m0../s1
InChIKeyOBMWQIFURPVGIE-ROPHLPQBSA-N
MW512.69 g/mol
LogP3.56
Rot. Bonds8

About tert-butylazanium;methanol;(2S)-3-phenyl-2-(tritylamino)propanoate

tert-butylazanium;methanol;(2S)-3-phenyl-2-(tritylamino)propanoate (PubChem CID 139146257) has the molecular formula C33H40N2O3 and a molecular weight of 512.69 g/mol. Its IUPAC name is tert-butylazanium;methanol;(2S)-3-phenyl-2-(tritylamino)propanoate.

Molecular Properties

Compound Nametert-butylazanium;methanol;(2S)-3-phenyl-2-(tritylamino)propanoate
PubChem CID139146257
Molecular FormulaC33H40N2O3
Molecular Weight512.69 g/mol
Exact Mass512.30
IUPAC Nametert-butylazanium;methanol;(2S)-3-phenyl-2-(tritylamino)propanoate
SMILESCC(C)(C)[NH3+].CO.O=C([O-])[C@H](Cc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25NO2.C4H11N.CH4O/c30-27(31)26(21-22-13-5-1-6-14-22)29-28(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;1-4(2,3)5;1-2/h1-20,26,29H,21H2,(H,30,31);5H2,1-3H3;2H,1H3/t26-;;/m0../s1
InChIKeyOBMWQIFURPVGIE-ROPHLPQBSA-N
XLogP3.56
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.69
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butylazanium;methanol;(2S)-3-phenyl-2-(tritylamino)propanoate?
The IUPAC name of tert-butylazanium;methanol;(2S)-3-phenyl-2-(tritylamino)propanoate (CID 139146257) is tert-butylazanium;methanol;(2S)-3-phenyl-2-(tritylamino)propanoate.
What is the SMILES notation for tert-butylazanium;methanol;(2S)-3-phenyl-2-(tritylamino)propanoate?
The canonical SMILES for tert-butylazanium;methanol;(2S)-3-phenyl-2-(tritylamino)propanoate is CC(C)(C)[NH3+].CO.O=C([O-])[C@H](Cc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butylazanium;methanol;(2S)-3-phenyl-2-(tritylamino)propanoate?
The InChIKey is OBMWQIFURPVGIE-ROPHLPQBSA-N. The full InChI is InChI=1S/C28H25NO2.C4H11N.CH4O/c30-27(31)26(21-22-13-5-1-6-14-22)29-28(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;1-4(2,3)5;1-2/h1-20,26,29H,21H2,(H,30,31);5H2,1-3H3;2H,1H3/t26-;;/m0../s1.
What are the key properties of tert-butylazanium;methanol;(2S)-3-phenyl-2-(tritylamino)propanoate?
tert-butylazanium;methanol;(2S)-3-phenyl-2-(tritylamino)propanoate has a molecular weight of 512.69 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylazanium;methanol;(2S)-3-phenyl-2-(tritylamino)propanoate is sourced from PubChem (CID 139146257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).