6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoic acid

C11H23NO3S — CID 106247319

IUPAC6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoic acid
SMILESCSCC(C)(O)CNCCCCCC(=O)O
InChIInChI=1S/C11H23NO3S/c1-11(15,9-16-2)8-12-7-5-3-4-6-10(13)14/h12,15H,3-9H2,1-2H3,(H,13,14)
InChIKeyIEGJUBUALUGQON-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.34
Rot. Bonds10

About 6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoic acid

6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoic acid (PubChem CID 106247319) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoic acid
PubChem CID106247319
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoic acid
SMILESCSCC(C)(O)CNCCCCCC(=O)O
InChIInChI=1S/C11H23NO3S/c1-11(15,9-16-2)8-12-7-5-3-4-6-10(13)14/h12,15H,3-9H2,1-2H3,(H,13,14)
InChIKeyIEGJUBUALUGQON-UHFFFAOYSA-N
XLogP1.34
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(3-hydroxy-2,2-dimethylpropyl)amino]hexanoic acid
CID 115359916
5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pentanenitrile
CID 106246917
5-(3-methylsulfanylpropylamino)pentanoic acid
CID 103251996
11-[2-[2-[2-[2-(5-carboxypentylamino)ethylamino]ethylamino]ethylamino]ethylamino]undecanoic acid
CID 18956800
15-(3-carboxypropylamino)pentadecanoic acid
CID 87379366
3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid
CID 106244687
1-(2-fluoroethylamino)-2-methyl-3-methylsulfanylpropan-2-ol
CID 106246870
5-(5-hydroxypentylamino)pentanoic acid
CID 107318223
10-(ethylamino)decanoic acid
CID 57308942
decanedioic acid;N-hexylhexan-1-amine
CID 88745136
12-(pentylamino)dodecanoic acid
CID 57245176
6-(hentetracontylamino)hexanoic acid
CID 146291055

Frequently Asked Questions

What is the IUPAC name of 6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoic acid?
The IUPAC name of 6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoic acid (CID 106247319) is 6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoic acid?
The canonical SMILES for 6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoic acid is CSCC(C)(O)CNCCCCCC(=O)O.
What is the InChIKey of 6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoic acid?
The InChIKey is IEGJUBUALUGQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-11(15,9-16-2)8-12-7-5-3-4-6-10(13)14/h12,15H,3-9H2,1-2H3,(H,13,14).
What are the key properties of 6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoic acid?
6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoic acid has a molecular weight of 249.38 g/mol, XLogP of 1.34, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoic acid is sourced from PubChem (CID 106247319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).