benzyl 3-(3-acetamidopropylsulfonyloxy)-2,2-diethoxypropanoate

C19H29NO8S — CID 25226464

IUPACbenzyl 3-(3-acetamidopropylsulfonyloxy)-2,2-diethoxypropanoate
SMILESCCOC(COS(=O)(=O)CCCNC(C)=O)(OCC)C(=O)OCc1ccccc1
InChIInChI=1S/C19H29NO8S/c1-4-26-19(27-5-2,18(22)25-14-17-10-7-6-8-11-17)15-28-29(23,24)13-9-12-20-16(3)21/h6-8,10-11H,4-5,9,12-15H2,1-3H3,(H,20,21)
InChIKeyRKVNAJYRLWPWNP-UHFFFAOYSA-N
MW431.51 g/mol
LogP1.37
Rot. Bonds14

About benzyl 3-(3-acetamidopropylsulfonyloxy)-2,2-diethoxypropanoate

benzyl 3-(3-acetamidopropylsulfonyloxy)-2,2-diethoxypropanoate (PubChem CID 25226464) has the molecular formula C19H29NO8S and a molecular weight of 431.51 g/mol. Its IUPAC name is benzyl 3-(3-acetamidopropylsulfonyloxy)-2,2-diethoxypropanoate.

Molecular Properties

Compound Namebenzyl 3-(3-acetamidopropylsulfonyloxy)-2,2-diethoxypropanoate
PubChem CID25226464
Molecular FormulaC19H29NO8S
Molecular Weight431.51 g/mol
Exact Mass431.16
IUPAC Namebenzyl 3-(3-acetamidopropylsulfonyloxy)-2,2-diethoxypropanoate
SMILESCCOC(COS(=O)(=O)CCCNC(C)=O)(OCC)C(=O)OCc1ccccc1
InChIInChI=1S/C19H29NO8S/c1-4-26-19(27-5-2,18(22)25-14-17-10-7-6-8-11-17)15-28-29(23,24)13-9-12-20-16(3)21/h6-8,10-11H,4-5,9,12-15H2,1-3H3,(H,20,21)
InChIKeyRKVNAJYRLWPWNP-UHFFFAOYSA-N
XLogP1.37
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze benzyl 3-(3-acetamidopropylsulfonyloxy)-2,2-diethoxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pyridin-3-ylmethyl 3-(3-acetamidopropylsulfonyloxy)-2,2-dimethylpropanoate
CID 86628691
[(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87366575
1-phenylethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87365440
benzyl 3-[tert-butyl(dimethyl)silyl]oxy-2,2-diethoxypropanoate
CID 68852687
3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-phenylmethoxybutoxy]sulfonylpropane-1-sulfonic acid
CID 88862860
bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate
CID 88862891
bis[3-[(2-amino-3-phenylpropanoyl)amino]-2,2-dimethylpropyl] propane-1,3-disulfonate
CID 123495976
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-(2-ethoxycarbonyloxyethyl)-2-hydroxy-3,3-dimethylbutanoic acid
CID 87423023
(2R)-4-(3-chloropropylsulfonyloxy)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
CID 87365726
4-methoxycarbonyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423562
2-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 25225926
benzyl 2-acetamido-2,2-dichloroacetate
CID 146409360

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-acetamidopropylsulfonyloxy)-2,2-diethoxypropanoate?
The IUPAC name of benzyl 3-(3-acetamidopropylsulfonyloxy)-2,2-diethoxypropanoate (CID 25226464) is benzyl 3-(3-acetamidopropylsulfonyloxy)-2,2-diethoxypropanoate.
What is the SMILES notation for benzyl 3-(3-acetamidopropylsulfonyloxy)-2,2-diethoxypropanoate?
The canonical SMILES for benzyl 3-(3-acetamidopropylsulfonyloxy)-2,2-diethoxypropanoate is CCOC(COS(=O)(=O)CCCNC(C)=O)(OCC)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(3-acetamidopropylsulfonyloxy)-2,2-diethoxypropanoate?
The InChIKey is RKVNAJYRLWPWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO8S/c1-4-26-19(27-5-2,18(22)25-14-17-10-7-6-8-11-17)15-28-29(23,24)13-9-12-20-16(3)21/h6-8,10-11H,4-5,9,12-15H2,1-3H3,(H,20,21).
What are the key properties of benzyl 3-(3-acetamidopropylsulfonyloxy)-2,2-diethoxypropanoate?
benzyl 3-(3-acetamidopropylsulfonyloxy)-2,2-diethoxypropanoate has a molecular weight of 431.51 g/mol, XLogP of 1.37, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-acetamidopropylsulfonyloxy)-2,2-diethoxypropanoate is sourced from PubChem (CID 25226464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).