diethylazanium;(2S)-4-methylsulfanyl-2-(tritylamino)butanoate

C28H36N2O2S — CID 72698592

IUPACdiethylazanium;(2S)-4-methylsulfanyl-2-(tritylamino)butanoate
SMILESCC[NH2+]CC.CSCC[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C24H25NO2S.C4H11N/c1-28-18-17-22(23(26)27)25-24(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;1-3-5-4-2/h2-16,22,25H,17-18H2,1H3,(H,26,27);5H,3-4H2,1-2H3/t22-;/m0./s1
InChIKeyNKPFPDOUAIDXSZ-FTBISJDPSA-N
MW464.68 g/mol
LogP3.03
Rot. Bonds11

About diethylazanium;(2S)-4-methylsulfanyl-2-(tritylamino)butanoate

diethylazanium;(2S)-4-methylsulfanyl-2-(tritylamino)butanoate (PubChem CID 72698592) has the molecular formula C28H36N2O2S and a molecular weight of 464.68 g/mol. Its IUPAC name is diethylazanium;(2S)-4-methylsulfanyl-2-(tritylamino)butanoate.

Molecular Properties

Compound Namediethylazanium;(2S)-4-methylsulfanyl-2-(tritylamino)butanoate
PubChem CID72698592
Molecular FormulaC28H36N2O2S
Molecular Weight464.68 g/mol
Exact Mass464.25
IUPAC Namediethylazanium;(2S)-4-methylsulfanyl-2-(tritylamino)butanoate
SMILESCC[NH2+]CC.CSCC[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C24H25NO2S.C4H11N/c1-28-18-17-22(23(26)27)25-24(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;1-3-5-4-2/h2-16,22,25H,17-18H2,1H3,(H,26,27);5H,3-4H2,1-2H3/t22-;/m0./s1
InChIKeyNKPFPDOUAIDXSZ-FTBISJDPSA-N
XLogP3.03
TPSA68.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.68
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-4-methylsulfanyl-2-(tritylamino)butanoyl]amino]acetic acid
CID 154136658
N-ethylethanamine;(2R)-3-methylsulfanyl-2-(tritylamino)propanoic acid
CID 90477349
2-(tritylamino)pentanoic acid
CID 70010724
2-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoate;triethylazanium
CID 131726683
(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 2282617
(2S)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylsulfanylbutanoic acid
CID 62489293
(2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate
CID 2022284
(2R)-4-methoxy-2-(tritylamino)butanoic acid
CID 51341708
magnesium bis((2S)-2-(hydroxyamino)-4-methylsulfanylbutanoate)
CID 141025880
N-(2-aminoethyl)-4-hydroxy-2-(tritylamino)butanamide
CID 19438547
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 2282514
4-methylsulfanyl-2-(oxidoamino)butanoic acid
CID 22493019

Frequently Asked Questions

What is the IUPAC name of diethylazanium;(2S)-4-methylsulfanyl-2-(tritylamino)butanoate?
The IUPAC name of diethylazanium;(2S)-4-methylsulfanyl-2-(tritylamino)butanoate (CID 72698592) is diethylazanium;(2S)-4-methylsulfanyl-2-(tritylamino)butanoate.
What is the SMILES notation for diethylazanium;(2S)-4-methylsulfanyl-2-(tritylamino)butanoate?
The canonical SMILES for diethylazanium;(2S)-4-methylsulfanyl-2-(tritylamino)butanoate is CC[NH2+]CC.CSCC[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-].
What is the InChIKey of diethylazanium;(2S)-4-methylsulfanyl-2-(tritylamino)butanoate?
The InChIKey is NKPFPDOUAIDXSZ-FTBISJDPSA-N. The full InChI is InChI=1S/C24H25NO2S.C4H11N/c1-28-18-17-22(23(26)27)25-24(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;1-3-5-4-2/h2-16,22,25H,17-18H2,1H3,(H,26,27);5H,3-4H2,1-2H3/t22-;/m0./s1.
What are the key properties of diethylazanium;(2S)-4-methylsulfanyl-2-(tritylamino)butanoate?
diethylazanium;(2S)-4-methylsulfanyl-2-(tritylamino)butanoate has a molecular weight of 464.68 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethylazanium;(2S)-4-methylsulfanyl-2-(tritylamino)butanoate is sourced from PubChem (CID 72698592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).