2-(2-acetamido-3-tritylsulfanylpropanoyl)oxyethyl-trimethylazanium

C29H35N2O3S+ — CID 67441878

IUPAC2-(2-acetamido-3-tritylsulfanylpropanoyl)oxyethyl-trimethylazanium
SMILESCC(=O)NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C29H34N2O3S/c1-23(32)30-27(28(33)34-21-20-31(2,3)4)22-35-29(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,27H,20-22H2,1-4H3/p+1
InChIKeyZPZOEKKDIDIUMV-UHFFFAOYSA-O
MW491.68 g/mol
LogP4.47
Rot. Bonds11

About 2-(2-acetamido-3-tritylsulfanylpropanoyl)oxyethyl-trimethylazanium

2-(2-acetamido-3-tritylsulfanylpropanoyl)oxyethyl-trimethylazanium (PubChem CID 67441878) has the molecular formula C29H35N2O3S+ and a molecular weight of 491.68 g/mol. Its IUPAC name is 2-(2-acetamido-3-tritylsulfanylpropanoyl)oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-(2-acetamido-3-tritylsulfanylpropanoyl)oxyethyl-trimethylazanium
PubChem CID67441878
Molecular FormulaC29H35N2O3S+
Molecular Weight491.68 g/mol
Exact Mass491.24
IUPAC Name2-(2-acetamido-3-tritylsulfanylpropanoyl)oxyethyl-trimethylazanium
SMILESCC(=O)NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C29H34N2O3S/c1-23(32)30-27(28(33)34-21-20-31(2,3)4)22-35-29(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,27H,20-22H2,1-4H3/p+1
InChIKeyZPZOEKKDIDIUMV-UHFFFAOYSA-O
XLogP4.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]oxyethyl]azanium iodide
CID 67442286
2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate
CID 167031344
methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 25014751
(2R)-2-[(2R)-2-acetamido-3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]sulfanylpropanoyl]oxypropanoic acid
CID 160782438
methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate
CID 11419785
ethyl (2R)-3-tritylsulfanyl-2-[[2-(2-tritylsulfanylethylamino)acetyl]amino]propanoate
CID 70282038
[1-[[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl] carbamate
CID 138708247
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide
CID 138708285
methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate
CID 159534272
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
CID 145269584
[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl] carbamate
CID 138708240
2-(2,2-diphenylpropanoyloxy)ethyl-trimethylazanium
CID 21299458

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamido-3-tritylsulfanylpropanoyl)oxyethyl-trimethylazanium?
The IUPAC name of 2-(2-acetamido-3-tritylsulfanylpropanoyl)oxyethyl-trimethylazanium (CID 67441878) is 2-(2-acetamido-3-tritylsulfanylpropanoyl)oxyethyl-trimethylazanium.
What is the SMILES notation for 2-(2-acetamido-3-tritylsulfanylpropanoyl)oxyethyl-trimethylazanium?
The canonical SMILES for 2-(2-acetamido-3-tritylsulfanylpropanoyl)oxyethyl-trimethylazanium is CC(=O)NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-(2-acetamido-3-tritylsulfanylpropanoyl)oxyethyl-trimethylazanium?
The InChIKey is ZPZOEKKDIDIUMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34N2O3S/c1-23(32)30-27(28(33)34-21-20-31(2,3)4)22-35-29(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,27H,20-22H2,1-4H3/p+1.
What are the key properties of 2-(2-acetamido-3-tritylsulfanylpropanoyl)oxyethyl-trimethylazanium?
2-(2-acetamido-3-tritylsulfanylpropanoyl)oxyethyl-trimethylazanium has a molecular weight of 491.68 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamido-3-tritylsulfanylpropanoyl)oxyethyl-trimethylazanium is sourced from PubChem (CID 67441878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).