[2-methyl-2-(2-oxo-1,3-dioxolan-4-yl)propyl] 3-acetamidopropane-1-sulfonate

C12H21NO7S — CID 74816790

IUPAC[2-methyl-2-(2-oxo-1,3-dioxolan-4-yl)propyl] 3-acetamidopropane-1-sulfonate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)C1COC(=O)O1
InChIInChI=1S/C12H21NO7S/c1-9(14)13-5-4-6-21(16,17)19-8-12(2,3)10-7-18-11(15)20-10/h10H,4-8H2,1-3H3,(H,13,14)
InChIKeyYAFYGIJHYGDVLN-UHFFFAOYSA-N
MW323.37 g/mol
LogP0.42
Rot. Bonds8

About [2-methyl-2-(2-oxo-1,3-dioxolan-4-yl)propyl] 3-acetamidopropane-1-sulfonate

[2-methyl-2-(2-oxo-1,3-dioxolan-4-yl)propyl] 3-acetamidopropane-1-sulfonate (PubChem CID 74816790) has the molecular formula C12H21NO7S and a molecular weight of 323.37 g/mol. Its IUPAC name is [2-methyl-2-(2-oxo-1,3-dioxolan-4-yl)propyl] 3-acetamidopropane-1-sulfonate.

Molecular Properties

Compound Name[2-methyl-2-(2-oxo-1,3-dioxolan-4-yl)propyl] 3-acetamidopropane-1-sulfonate
PubChem CID74816790
Molecular FormulaC12H21NO7S
Molecular Weight323.37 g/mol
Exact Mass323.10
IUPAC Name[2-methyl-2-(2-oxo-1,3-dioxolan-4-yl)propyl] 3-acetamidopropane-1-sulfonate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)C1COC(=O)O1
InChIInChI=1S/C12H21NO7S/c1-9(14)13-5-4-6-21(16,17)19-8-12(2,3)10-7-18-11(15)20-10/h10H,4-8H2,1-3H3,(H,13,14)
InChIKeyYAFYGIJHYGDVLN-UHFFFAOYSA-N
XLogP0.42
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.42
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

(4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride
CID 25216533
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]methyl 3-acetamidopropane-1-sulfonate
CID 42601934
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-propan-2-ylbutanoic acid
CID 87366424
[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl] 2-aminoacetate
CID 25216664
3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87627901
methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423442
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
2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 74407749
2-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoic acid
CID 123977621
[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutanoate
CID 90794526
2-cyclohexyloxycarbonyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 25225547

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(2-oxo-1,3-dioxolan-4-yl)propyl] 3-acetamidopropane-1-sulfonate?
The IUPAC name of [2-methyl-2-(2-oxo-1,3-dioxolan-4-yl)propyl] 3-acetamidopropane-1-sulfonate (CID 74816790) is [2-methyl-2-(2-oxo-1,3-dioxolan-4-yl)propyl] 3-acetamidopropane-1-sulfonate.
What is the SMILES notation for [2-methyl-2-(2-oxo-1,3-dioxolan-4-yl)propyl] 3-acetamidopropane-1-sulfonate?
The canonical SMILES for [2-methyl-2-(2-oxo-1,3-dioxolan-4-yl)propyl] 3-acetamidopropane-1-sulfonate is CC(=O)NCCCS(=O)(=O)OCC(C)(C)C1COC(=O)O1.
What is the InChIKey of [2-methyl-2-(2-oxo-1,3-dioxolan-4-yl)propyl] 3-acetamidopropane-1-sulfonate?
The InChIKey is YAFYGIJHYGDVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO7S/c1-9(14)13-5-4-6-21(16,17)19-8-12(2,3)10-7-18-11(15)20-10/h10H,4-8H2,1-3H3,(H,13,14).
What are the key properties of [2-methyl-2-(2-oxo-1,3-dioxolan-4-yl)propyl] 3-acetamidopropane-1-sulfonate?
[2-methyl-2-(2-oxo-1,3-dioxolan-4-yl)propyl] 3-acetamidopropane-1-sulfonate has a molecular weight of 323.37 g/mol, XLogP of 0.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(2-oxo-1,3-dioxolan-4-yl)propyl] 3-acetamidopropane-1-sulfonate is sourced from PubChem (CID 74816790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).