[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl] 2-aminoacetate

C13H26N2O6S — CID 25216664

IUPAC[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl] 2-aminoacetate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)CCOC(=O)CN
InChIInChI=1S/C13H26N2O6S/c1-11(16)15-6-4-8-22(18,19)21-10-13(2,3)5-7-20-12(17)9-14/h4-10,14H2,1-3H3,(H,15,16)
InChIKeyXMQIOHUUUZAPAI-UHFFFAOYSA-N
MW338.43 g/mol
LogP-0.22
Rot. Bonds11

About [4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl] 2-aminoacetate

[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl] 2-aminoacetate (PubChem CID 25216664) has the molecular formula C13H26N2O6S and a molecular weight of 338.43 g/mol. Its IUPAC name is [4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl] 2-aminoacetate.

Molecular Properties

Compound Name[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl] 2-aminoacetate
PubChem CID25216664
Molecular FormulaC13H26N2O6S
Molecular Weight338.43 g/mol
Exact Mass338.15
IUPAC Name[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl] 2-aminoacetate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)CCOC(=O)CN
InChIInChI=1S/C13H26N2O6S/c1-11(16)15-6-4-8-22(18,19)21-10-13(2,3)5-7-20-12(17)9-14/h4-10,14H2,1-3H3,(H,15,16)
InChIKeyXMQIOHUUUZAPAI-UHFFFAOYSA-N
XLogP-0.22
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
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
2-[[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate
CID 87635586
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-(2-ethoxycarbonyloxyethyl)-2-hydroxy-3,3-dimethylbutanoic acid
CID 87423023
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
2-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 25225926
methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423442
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-propan-2-ylbutanoic acid
CID 87366424
2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride
CID 86629034
3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87627901
1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423283

Frequently Asked Questions

What is the IUPAC name of [4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl] 2-aminoacetate?
The IUPAC name of [4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl] 2-aminoacetate (CID 25216664) is [4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl] 2-aminoacetate.
What is the SMILES notation for [4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl] 2-aminoacetate?
The canonical SMILES for [4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl] 2-aminoacetate is CC(=O)NCCCS(=O)(=O)OCC(C)(C)CCOC(=O)CN.
What is the InChIKey of [4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl] 2-aminoacetate?
The InChIKey is XMQIOHUUUZAPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O6S/c1-11(16)15-6-4-8-22(18,19)21-10-13(2,3)5-7-20-12(17)9-14/h4-10,14H2,1-3H3,(H,15,16).
What are the key properties of [4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl] 2-aminoacetate?
[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl] 2-aminoacetate has a molecular weight of 338.43 g/mol, XLogP of -0.22, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl] 2-aminoacetate is sourced from PubChem (CID 25216664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).