6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid

C14H20N2O3S2 — CID 12795574

IUPAC6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CCSSc1ccccn1
InChIInChI=1S/C14H20N2O3S2/c17-12(15-9-4-1-2-7-14(18)19)8-11-20-21-13-6-3-5-10-16-13/h3,5-6,10H,1-2,4,7-9,11H2,(H,15,17)(H,18,19)
InChIKeyKPFOKUHANTWLRQ-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.97
Rot. Bonds11

About 6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid

6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid (PubChem CID 12795574) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid
PubChem CID12795574
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CCSSc1ccccn1
InChIInChI=1S/C14H20N2O3S2/c17-12(15-9-4-1-2-7-14(18)19)8-11-20-21-13-6-3-5-10-16-13/h3,5-6,10H,1-2,4,7-9,11H2,(H,15,17)(H,18,19)
InChIKeyKPFOKUHANTWLRQ-UHFFFAOYSA-N
XLogP2.97
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.97
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'}

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Related Compounds

3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide
CID 131993683
N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide
CID 58435587
N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 59027440
2,5-dioxopyrrolidine-3-sulfonic acid;6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid
CID 87318870
N-(2-iodoethyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 143766978
methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate
CID 129092686
3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide
CID 156598931
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 118988570
4-[[4-[3-[[14-amino-1-(6-aminohexylamino)-4-[3-(6-aminohexylamino)-3-oxopropyl]-1,7-dioxotetradecan-4-yl]amino]-3-oxopropyl]-7-[[1,21-diamino-11-[3-(6-aminohexylamino)-3-oxopropyl]-8,14-dioxohenicosan-11-yl]amino]-7-oxo-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanoyl]amino]-N,N'-bis(6-aminohexyl)-4-[3-(6-aminohexylamino)-3-oxopropyl]heptanediamide
CID 58479099
4-amino-2-hydroxy-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]benzamide
CID 123631637
4-(pyridin-2-yltrisulfanyl)butanoic acid
CID 164606651
5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexyl]pentanamide
CID 98464424

Frequently Asked Questions

What is the IUPAC name of 6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid?
The IUPAC name of 6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid (CID 12795574) is 6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid.
What is the SMILES notation for 6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid?
The canonical SMILES for 6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid is O=C(O)CCCCCNC(=O)CCSSc1ccccn1.
What is the InChIKey of 6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid?
The InChIKey is KPFOKUHANTWLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c17-12(15-9-4-1-2-7-14(18)19)8-11-20-21-13-6-3-5-10-16-13/h3,5-6,10H,1-2,4,7-9,11H2,(H,15,17)(H,18,19).
What are the key properties of 6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid?
6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid has a molecular weight of 328.46 g/mol, XLogP of 2.97, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid is sourced from PubChem (CID 12795574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).