2-[2-(3-hydroxypropylsulfanyl)ethylamino]hexanoic acid

C11H23NO3S — CID 106305618

IUPAC2-[2-(3-hydroxypropylsulfanyl)ethylamino]hexanoic acid
SMILESCCCCC(NCCSCCCO)C(=O)O
InChIInChI=1S/C11H23NO3S/c1-2-3-5-10(11(14)15)12-6-9-16-8-4-7-13/h10,12-13H,2-9H2,1H3,(H,14,15)
InChIKeyGYHJIZROHUCUDH-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.34
Rot. Bonds11

About 2-[2-(3-hydroxypropylsulfanyl)ethylamino]hexanoic acid

2-[2-(3-hydroxypropylsulfanyl)ethylamino]hexanoic acid (PubChem CID 106305618) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropylsulfanyl)ethylamino]hexanoic acid.

Molecular Properties

Compound Name2-[2-(3-hydroxypropylsulfanyl)ethylamino]hexanoic acid
PubChem CID106305618
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name2-[2-(3-hydroxypropylsulfanyl)ethylamino]hexanoic acid
SMILESCCCCC(NCCSCCCO)C(=O)O
InChIInChI=1S/C11H23NO3S/c1-2-3-5-10(11(14)15)12-6-9-16-8-4-7-13/h10,12-13H,2-9H2,1H3,(H,14,15)
InChIKeyGYHJIZROHUCUDH-UHFFFAOYSA-N
XLogP1.34
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
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

4-pentylsulfanyl-2-(propylamino)butanoic acid
CID 107755541
2-(dodecylamino)hexanoic acid
CID 139637216
2-[2-(3-hydroxypropylsulfanyl)ethylamino]butanamide
CID 106310237
2-[2-(2-hydroxyethoxy)ethylamino]hexanoic acid
CID 103248959
2-[2-(1-carboxynonylamino)ethylamino]decanoic acid
CID 86120299
2-(propylamino)tetradecanoic acid
CID 54527307
2-(pentylamino)octanoic acid
CID 129188286
4-hydroxy-2-(propylamino)butanoic acid;pentane-1,1-diamine
CID 174939925
2-[[3-(ethylamino)-3-oxopropyl]amino]hexanoic acid
CID 103263175
2-[(3-methoxy-3-oxopropyl)amino]hexanoic acid
CID 103240369
2-(6-methylheptylamino)hexanoic acid
CID 150739984
2-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 43469712

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]hexanoic acid?
The IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]hexanoic acid (CID 106305618) is 2-[2-(3-hydroxypropylsulfanyl)ethylamino]hexanoic acid.
What is the SMILES notation for 2-[2-(3-hydroxypropylsulfanyl)ethylamino]hexanoic acid?
The canonical SMILES for 2-[2-(3-hydroxypropylsulfanyl)ethylamino]hexanoic acid is CCCCC(NCCSCCCO)C(=O)O.
What is the InChIKey of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]hexanoic acid?
The InChIKey is GYHJIZROHUCUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-2-3-5-10(11(14)15)12-6-9-16-8-4-7-13/h10,12-13H,2-9H2,1H3,(H,14,15).
What are the key properties of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]hexanoic acid?
2-[2-(3-hydroxypropylsulfanyl)ethylamino]hexanoic acid has a molecular weight of 249.38 g/mol, XLogP of 1.34, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropylsulfanyl)ethylamino]hexanoic acid is sourced from PubChem (CID 106305618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).