pyridin-3-ylmethyl 3-(3-acetamidopropylsulfonyloxy)-2,2-dimethylpropanoate

C16H24N2O6S — CID 86628691

IUPACpyridin-3-ylmethyl 3-(3-acetamidopropylsulfonyloxy)-2,2-dimethylpropanoate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)C(=O)OCc1cccnc1
InChIInChI=1S/C16H24N2O6S/c1-13(19)18-8-5-9-25(21,22)24-12-16(2,3)15(20)23-11-14-6-4-7-17-10-14/h4,6-7,10H,5,8-9,11-12H2,1-3H3,(H,18,19)
InChIKeyRMJSSLZSTMSNNB-UHFFFAOYSA-N
MW372.44 g/mol
LogP1.02
Rot. Bonds10

About pyridin-3-ylmethyl 3-(3-acetamidopropylsulfonyloxy)-2,2-dimethylpropanoate

pyridin-3-ylmethyl 3-(3-acetamidopropylsulfonyloxy)-2,2-dimethylpropanoate (PubChem CID 86628691) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is pyridin-3-ylmethyl 3-(3-acetamidopropylsulfonyloxy)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 3-(3-acetamidopropylsulfonyloxy)-2,2-dimethylpropanoate
PubChem CID86628691
Molecular FormulaC16H24N2O6S
Molecular Weight372.44 g/mol
Exact Mass372.14
IUPAC Namepyridin-3-ylmethyl 3-(3-acetamidopropylsulfonyloxy)-2,2-dimethylpropanoate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)C(=O)OCc1cccnc1
InChIInChI=1S/C16H24N2O6S/c1-13(19)18-8-5-9-25(21,22)24-12-16(2,3)15(20)23-11-14-6-4-7-17-10-14/h4,6-7,10H,5,8-9,11-12H2,1-3H3,(H,18,19)
InChIKeyRMJSSLZSTMSNNB-UHFFFAOYSA-N
XLogP1.02
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-(3-acetamidopropylsulfonyloxy)-2,2-diethoxypropanoate
CID 25226464
[(2R)-4-(3-acetamidopropylsulfonyloxy)-2-cyclohexyl-2-hydroxy-3,3-dimethylbutanoyl]oxymethyl pyridine-3-carboxylate
CID 87423086
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-[2-(pyridine-3-carbonyloxy)ethyl]butanoic acid
CID 87423454
pyridin-3-ylmethyl N-butylcarbamate
CID 14002804
pyridin-3-ylmethyl (2S)-2,3-diamino-2-methyl-3-oxopropanoate
CID 69135337
pyridin-3-ylmethyl N-(2-butylsulfonylethyl)carbamate
CID 71083907
1-phenylethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87365440
2-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 25225926
pyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate
CID 140969676
N-(2-acetamidoethyl)-N'-(pyridin-3-ylmethyl)oxamide
CID 108506762
bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate
CID 88862891
[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl] 2-aminoacetate
CID 25216664

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 3-(3-acetamidopropylsulfonyloxy)-2,2-dimethylpropanoate?
The IUPAC name of pyridin-3-ylmethyl 3-(3-acetamidopropylsulfonyloxy)-2,2-dimethylpropanoate (CID 86628691) is pyridin-3-ylmethyl 3-(3-acetamidopropylsulfonyloxy)-2,2-dimethylpropanoate.
What is the SMILES notation for pyridin-3-ylmethyl 3-(3-acetamidopropylsulfonyloxy)-2,2-dimethylpropanoate?
The canonical SMILES for pyridin-3-ylmethyl 3-(3-acetamidopropylsulfonyloxy)-2,2-dimethylpropanoate is CC(=O)NCCCS(=O)(=O)OCC(C)(C)C(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl 3-(3-acetamidopropylsulfonyloxy)-2,2-dimethylpropanoate?
The InChIKey is RMJSSLZSTMSNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6S/c1-13(19)18-8-5-9-25(21,22)24-12-16(2,3)15(20)23-11-14-6-4-7-17-10-14/h4,6-7,10H,5,8-9,11-12H2,1-3H3,(H,18,19).
What are the key properties of pyridin-3-ylmethyl 3-(3-acetamidopropylsulfonyloxy)-2,2-dimethylpropanoate?
pyridin-3-ylmethyl 3-(3-acetamidopropylsulfonyloxy)-2,2-dimethylpropanoate has a molecular weight of 372.44 g/mol, XLogP of 1.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 3-(3-acetamidopropylsulfonyloxy)-2,2-dimethylpropanoate is sourced from PubChem (CID 86628691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).