2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride

C15H31ClN2O7S — CID 86629034

IUPAC2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@@H](O)C(=O)OCCN(C)C.Cl
InChIInChI=1S/C15H30N2O7S.ClH/c1-12(18)16-7-6-10-25(21,22)24-11-15(2,3)13(19)14(20)23-9-8-17(4)5;/h13,19H,6-11H2,1-5H3,(H,16,18);1H/t13-;/m0./s1
InChIKeyJGEUECBSSKAFBP-ZOWNYOTGSA-N
MW418.94 g/mol
LogP-0.23
Rot. Bonds12

About 2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride

2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride (PubChem CID 86629034) has the molecular formula C15H31ClN2O7S and a molecular weight of 418.94 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride.

Molecular Properties

Compound Name2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride
PubChem CID86629034
Molecular FormulaC15H31ClN2O7S
Molecular Weight418.94 g/mol
Exact Mass418.15
IUPAC Name2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@@H](O)C(=O)OCCN(C)C.Cl
InChIInChI=1S/C15H30N2O7S.ClH/c1-12(18)16-7-6-10-25(21,22)24-11-15(2,3)13(19)14(20)23-9-8-17(4)5;/h13,19H,6-11H2,1-5H3,(H,16,18);1H/t13-;/m0./s1
InChIKeyJGEUECBSSKAFBP-ZOWNYOTGSA-N
XLogP-0.23
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.94
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 74407749
4-acetyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423807
4-methoxycarbonyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423562
methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423442
2-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 25225926
2-cyclohexyloxycarbonyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 25225547
[(2R)-2-(2,2-dimethylpropanoyloxy)propyl] 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423714
1-(2-methylpropanoyloxy)propyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423219
[(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87366575
1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423283
1-phenylethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87365440
(4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride
CID 25216533

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride?
The IUPAC name of 2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride (CID 86629034) is 2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride.
What is the SMILES notation for 2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride?
The canonical SMILES for 2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride is CC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@@H](O)C(=O)OCCN(C)C.Cl.
What is the InChIKey of 2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride?
The InChIKey is JGEUECBSSKAFBP-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H30N2O7S.ClH/c1-12(18)16-7-6-10-25(21,22)24-11-15(2,3)13(19)14(20)23-9-8-17(4)5;/h13,19H,6-11H2,1-5H3,(H,16,18);1H/t13-;/m0./s1.
What are the key properties of 2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride?
2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride has a molecular weight of 418.94 g/mol, XLogP of -0.23, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride is sourced from PubChem (CID 86629034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).