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

C35H44N2O3 — CID 139146258

IUPACtert-butylazanium;(2S)-3-phenyl-2-(tritylamino)propanoate;propan-2-ol
SMILESCC(C)(C)[NH3+].CC(C)O.O=C([O-])[C@H](Cc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25NO2.C4H11N.C3H8O/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;1-3(2)4/h1-20,26,29H,21H2,(H,30,31);5H2,1-3H3;3-4H,1-2H3/t26-;;/m0../s1
InChIKeyKWRIFCHGUAKVDP-ROPHLPQBSA-N
MW540.75 g/mol
LogP4.34
Rot. Bonds8

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

tert-butylazanium;(2S)-3-phenyl-2-(tritylamino)propanoate;propan-2-ol (PubChem CID 139146258) has the molecular formula C35H44N2O3 and a molecular weight of 540.75 g/mol. Its IUPAC name is tert-butylazanium;(2S)-3-phenyl-2-(tritylamino)propanoate;propan-2-ol.

Molecular Properties

Compound Nametert-butylazanium;(2S)-3-phenyl-2-(tritylamino)propanoate;propan-2-ol
PubChem CID139146258
Molecular FormulaC35H44N2O3
Molecular Weight540.75 g/mol
Exact Mass540.34
IUPAC Nametert-butylazanium;(2S)-3-phenyl-2-(tritylamino)propanoate;propan-2-ol
SMILESCC(C)(C)[NH3+].CC(C)O.O=C([O-])[C@H](Cc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25NO2.C4H11N.C3H8O/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;1-3(2)4/h1-20,26,29H,21H2,(H,30,31);5H2,1-3H3;3-4H,1-2H3/t26-;;/m0../s1
InChIKeyKWRIFCHGUAKVDP-ROPHLPQBSA-N
XLogP4.34
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.75
LogP ≤ 54.34
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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Related Compounds

L-leucine,n-(triphenylmethyl)-
CID 270298
(1R,3S)-N-((2S,3S)-3-hydroxy-4-(3-isopropylbenzylamino)-1-phenylbutan-2-yl)-3-(2-propionamidopropan-2-yl)cyclohexanecarboxamide
CID 46881692
N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-phenylbenzamide
CID 71719445
(2R,3S)-3-(2,2-diphenylethylamino)-4-phenyl-1-[[(1S)-1-phenylethyl]amino]butan-2-ol
CID 164609916
N-[(2S,3S)-4-[(4-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2,2-diphenylacetamide
CID 164610907
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-2,2-diphenylacetamide
CID 164611185
N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-diphenylpropanamide
CID 164615921
N-[(2S,3R)-4-[(4-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-diphenylpropanamide
CID 164617334
N-[(2S,3S)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-2,2-diphenylacetamide
CID 164618064
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-2,2-diphenylacetamide
CID 164620211
(2R,3S)-3-(3,3-diphenylpropylamino)-4-phenyl-1-[[(1S)-1-phenylethyl]amino]butan-2-ol
CID 164621650
(2S,3S)-1-(benzylamino)-3-(3,3-diphenylpropylamino)-4-phenylbutan-2-ol
CID 164623763

Frequently Asked Questions

What is the IUPAC name of tert-butylazanium;(2S)-3-phenyl-2-(tritylamino)propanoate;propan-2-ol?
The IUPAC name of tert-butylazanium;(2S)-3-phenyl-2-(tritylamino)propanoate;propan-2-ol (CID 139146258) is tert-butylazanium;(2S)-3-phenyl-2-(tritylamino)propanoate;propan-2-ol.
What is the SMILES notation for tert-butylazanium;(2S)-3-phenyl-2-(tritylamino)propanoate;propan-2-ol?
The canonical SMILES for tert-butylazanium;(2S)-3-phenyl-2-(tritylamino)propanoate;propan-2-ol is CC(C)(C)[NH3+].CC(C)O.O=C([O-])[C@H](Cc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butylazanium;(2S)-3-phenyl-2-(tritylamino)propanoate;propan-2-ol?
The InChIKey is KWRIFCHGUAKVDP-ROPHLPQBSA-N. The full InChI is InChI=1S/C28H25NO2.C4H11N.C3H8O/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;1-3(2)4/h1-20,26,29H,21H2,(H,30,31);5H2,1-3H3;3-4H,1-2H3/t26-;;/m0../s1.
What are the key properties of tert-butylazanium;(2S)-3-phenyl-2-(tritylamino)propanoate;propan-2-ol?
tert-butylazanium;(2S)-3-phenyl-2-(tritylamino)propanoate;propan-2-ol has a molecular weight of 540.75 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylazanium;(2S)-3-phenyl-2-(tritylamino)propanoate;propan-2-ol is sourced from PubChem (CID 139146258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).