5-[(2-aminoethyldisulfanyl)methoxy]pentanoic acid

C8H17NO3S2 — CID 165156940

IUPAC5-[(2-aminoethyldisulfanyl)methoxy]pentanoic acid
SMILESNCCSSCOCCCCC(=O)O
InChIInChI=1S/C8H17NO3S2/c9-4-6-13-14-7-12-5-2-1-3-8(10)11/h1-7,9H2,(H,10,11)
InChIKeyLVFCUQMXECAZRM-UHFFFAOYSA-N
MW239.36 g/mol
LogP1.56
Rot. Bonds10

About 5-[(2-aminoethyldisulfanyl)methoxy]pentanoic acid

5-[(2-aminoethyldisulfanyl)methoxy]pentanoic acid (PubChem CID 165156940) has the molecular formula C8H17NO3S2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 5-[(2-aminoethyldisulfanyl)methoxy]pentanoic acid.

Molecular Properties

Compound Name5-[(2-aminoethyldisulfanyl)methoxy]pentanoic acid
PubChem CID165156940
Molecular FormulaC8H17NO3S2
Molecular Weight239.36 g/mol
Exact Mass239.06
IUPAC Name5-[(2-aminoethyldisulfanyl)methoxy]pentanoic acid
SMILESNCCSSCOCCCCC(=O)O
InChIInChI=1S/C8H17NO3S2/c9-4-6-13-14-7-12-5-2-1-3-8(10)11/h1-7,9H2,(H,10,11)
InChIKeyLVFCUQMXECAZRM-UHFFFAOYSA-N
XLogP1.56
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[2-[2-[2-(5-aminopentoxy)ethoxy]ethoxy]ethoxy]pentanoic acid
CID 137483570
bis(ethane-1,2-diamine);hexanedioic acid
CID 88762987
8-(3-carboxypropoxy)octanoic acid
CID 154155651
5-(4-carboxybutyldisulfanyl)pentanoic acid
CID 21330220
4-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoic acid
CID 175454355
butanedioic acid;ethane-1,2-diamine;pentanedioic acid
CID 158203202
CID 173009716
CID 173009716
5-aminooxypentanoic acid
CID 14989418
heptanedioic acid;hexane-1,6-diamine
CID 174639050
nonanedioic acid;tridecane-1,13-diamine
CID 21330241
6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one
CID 153336667
6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
CID 102514507

Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminoethyldisulfanyl)methoxy]pentanoic acid?
The IUPAC name of 5-[(2-aminoethyldisulfanyl)methoxy]pentanoic acid (CID 165156940) is 5-[(2-aminoethyldisulfanyl)methoxy]pentanoic acid.
What is the SMILES notation for 5-[(2-aminoethyldisulfanyl)methoxy]pentanoic acid?
The canonical SMILES for 5-[(2-aminoethyldisulfanyl)methoxy]pentanoic acid is NCCSSCOCCCCC(=O)O.
What is the InChIKey of 5-[(2-aminoethyldisulfanyl)methoxy]pentanoic acid?
The InChIKey is LVFCUQMXECAZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S2/c9-4-6-13-14-7-12-5-2-1-3-8(10)11/h1-7,9H2,(H,10,11).
What are the key properties of 5-[(2-aminoethyldisulfanyl)methoxy]pentanoic acid?
5-[(2-aminoethyldisulfanyl)methoxy]pentanoic acid has a molecular weight of 239.36 g/mol, XLogP of 1.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-aminoethyldisulfanyl)methoxy]pentanoic acid is sourced from PubChem (CID 165156940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).