diethylazanium;(2S,3R)-3-hydroxy-2-(tritylamino)butanoate

C27H34N2O3 — CID 71741751

IUPACdiethylazanium;(2S,3R)-3-hydroxy-2-(tritylamino)butanoate
SMILESCC[NH2+]CC.C[C@@H](O)[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C23H23NO3.C4H11N/c1-17(25)21(22(26)27)24-23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-3-5-4-2/h2-17,21,24-25H,1H3,(H,26,27);5H,3-4H2,1-2H3/t17-,21+;/m1./s1
InChIKeyWYYVJRBSJGUXSL-JKSHRDEXSA-N
MW434.58 g/mol
LogP1.66
Rot. Bonds9

About diethylazanium;(2S,3R)-3-hydroxy-2-(tritylamino)butanoate

diethylazanium;(2S,3R)-3-hydroxy-2-(tritylamino)butanoate (PubChem CID 71741751) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is diethylazanium;(2S,3R)-3-hydroxy-2-(tritylamino)butanoate.

Molecular Properties

Compound Namediethylazanium;(2S,3R)-3-hydroxy-2-(tritylamino)butanoate
PubChem CID71741751
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Namediethylazanium;(2S,3R)-3-hydroxy-2-(tritylamino)butanoate
SMILESCC[NH2+]CC.C[C@@H](O)[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C23H23NO3.C4H11N/c1-17(25)21(22(26)27)24-23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-3-5-4-2/h2-17,21,24-25H,1H3,(H,26,27);5H,3-4H2,1-2H3/t17-,21+;/m1./s1
InChIKeyWYYVJRBSJGUXSL-JKSHRDEXSA-N
XLogP1.66
TPSA89.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 51.66
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

diethylazanium;(2S)-4-methylsulfanyl-2-(tritylamino)butanoate
CID 72698592
methyl (3S)-3-hydroxy-2-(tritylamino)butanoate
CID 59698250
(2R)-3-methyl-2-(tritylamino)butanoic acid
CID 40522874
(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3-hydroxybutanoic acid
CID 175799050
[4-[[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-bis(4-benzoyloxyphenyl)methyl]phenyl] benzoate
CID 102015733
2-(tritylamino)pentanoic acid
CID 70010724
methyl (2S,3R)-3-phenylmethoxy-2-(tritylamino)butanoate
CID 67156552
propanoate;trimethyl(trityl)phosphanium
CID 18355979
(2R)-2-azaniumyl-4-oxo-4-(tritylamino)butanoate
CID 9208986
(2R,3S)-1-imidazol-1-yl-3-methyl-2-(tritylamino)pentan-1-one
CID 93010917
(2S)-3-oxo-2-(tritylamino)butanoic acid
CID 67931409
1-(tritylamino)ethylphosphonic acid
CID 150279074

Frequently Asked Questions

What is the IUPAC name of diethylazanium;(2S,3R)-3-hydroxy-2-(tritylamino)butanoate?
The IUPAC name of diethylazanium;(2S,3R)-3-hydroxy-2-(tritylamino)butanoate (CID 71741751) is diethylazanium;(2S,3R)-3-hydroxy-2-(tritylamino)butanoate.
What is the SMILES notation for diethylazanium;(2S,3R)-3-hydroxy-2-(tritylamino)butanoate?
The canonical SMILES for diethylazanium;(2S,3R)-3-hydroxy-2-(tritylamino)butanoate is CC[NH2+]CC.C[C@@H](O)[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-].
What is the InChIKey of diethylazanium;(2S,3R)-3-hydroxy-2-(tritylamino)butanoate?
The InChIKey is WYYVJRBSJGUXSL-JKSHRDEXSA-N. The full InChI is InChI=1S/C23H23NO3.C4H11N/c1-17(25)21(22(26)27)24-23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-3-5-4-2/h2-17,21,24-25H,1H3,(H,26,27);5H,3-4H2,1-2H3/t17-,21+;/m1./s1.
What are the key properties of diethylazanium;(2S,3R)-3-hydroxy-2-(tritylamino)butanoate?
diethylazanium;(2S,3R)-3-hydroxy-2-(tritylamino)butanoate has a molecular weight of 434.58 g/mol, XLogP of 1.66, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethylazanium;(2S,3R)-3-hydroxy-2-(tritylamino)butanoate is sourced from PubChem (CID 71741751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).