4-hydroxy-2,2-dimethylbutanoic acid;N-(3-methylbutyl)-2-methylsulfanylacetamide

C14H29NO4S — CID 144656184

IUPAC4-hydroxy-2,2-dimethylbutanoic acid;N-(3-methylbutyl)-2-methylsulfanylacetamide
SMILESCC(C)(CCO)C(=O)O.CSCC(=O)NCCC(C)C
InChIInChI=1S/C8H17NOS.C6H12O3/c1-7(2)4-5-9-8(10)6-11-3;1-6(2,3-4-7)5(8)9/h7H,4-6H2,1-3H3,(H,9,10);7H,3-4H2,1-2H3,(H,8,9)
InChIKeySQXIRAWZKBHOOP-UHFFFAOYSA-N
MW307.46 g/mol
LogP1.99
Rot. Bonds8

About 4-hydroxy-2,2-dimethylbutanoic acid;N-(3-methylbutyl)-2-methylsulfanylacetamide

4-hydroxy-2,2-dimethylbutanoic acid;N-(3-methylbutyl)-2-methylsulfanylacetamide (PubChem CID 144656184) has the molecular formula C14H29NO4S and a molecular weight of 307.46 g/mol. Its IUPAC name is 4-hydroxy-2,2-dimethylbutanoic acid;N-(3-methylbutyl)-2-methylsulfanylacetamide.

Molecular Properties

Compound Name4-hydroxy-2,2-dimethylbutanoic acid;N-(3-methylbutyl)-2-methylsulfanylacetamide
PubChem CID144656184
Molecular FormulaC14H29NO4S
Molecular Weight307.46 g/mol
Exact Mass307.18
IUPAC Name4-hydroxy-2,2-dimethylbutanoic acid;N-(3-methylbutyl)-2-methylsulfanylacetamide
SMILESCC(C)(CCO)C(=O)O.CSCC(=O)NCCC(C)C
InChIInChI=1S/C8H17NOS.C6H12O3/c1-7(2)4-5-9-8(10)6-11-3;1-6(2,3-4-7)5(8)9/h7H,4-6H2,1-3H3,(H,9,10);7H,3-4H2,1-2H3,(H,8,9)
InChIKeySQXIRAWZKBHOOP-UHFFFAOYSA-N
XLogP1.99
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,2-dimethylbutanoic acid;N-(3-methylbutyl)-2-methylsulfanylacetamide?
The IUPAC name of 4-hydroxy-2,2-dimethylbutanoic acid;N-(3-methylbutyl)-2-methylsulfanylacetamide (CID 144656184) is 4-hydroxy-2,2-dimethylbutanoic acid;N-(3-methylbutyl)-2-methylsulfanylacetamide.
What is the SMILES notation for 4-hydroxy-2,2-dimethylbutanoic acid;N-(3-methylbutyl)-2-methylsulfanylacetamide?
The canonical SMILES for 4-hydroxy-2,2-dimethylbutanoic acid;N-(3-methylbutyl)-2-methylsulfanylacetamide is CC(C)(CCO)C(=O)O.CSCC(=O)NCCC(C)C.
What is the InChIKey of 4-hydroxy-2,2-dimethylbutanoic acid;N-(3-methylbutyl)-2-methylsulfanylacetamide?
The InChIKey is SQXIRAWZKBHOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS.C6H12O3/c1-7(2)4-5-9-8(10)6-11-3;1-6(2,3-4-7)5(8)9/h7H,4-6H2,1-3H3,(H,9,10);7H,3-4H2,1-2H3,(H,8,9).
What are the key properties of 4-hydroxy-2,2-dimethylbutanoic acid;N-(3-methylbutyl)-2-methylsulfanylacetamide?
4-hydroxy-2,2-dimethylbutanoic acid;N-(3-methylbutyl)-2-methylsulfanylacetamide has a molecular weight of 307.46 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,2-dimethylbutanoic acid;N-(3-methylbutyl)-2-methylsulfanylacetamide is sourced from PubChem (CID 144656184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).