3-[2-(furo[3,2-b]pyridine-6-carbonylamino)ethyldisulfanyl]propanoic acid

C13H14N2O4S2 — CID 167831642

IUPAC3-[2-(furo[3,2-b]pyridine-6-carbonylamino)ethyldisulfanyl]propanoic acid
SMILESO=C(O)CCSSCCNC(=O)c1cnc2ccoc2c1
InChIInChI=1S/C13H14N2O4S2/c16-12(17)2-5-20-21-6-3-14-13(18)9-7-11-10(15-8-9)1-4-19-11/h1,4,7-8H,2-3,5-6H2,(H,14,18)(H,16,17)
InChIKeyOBZZWIPPMWTTBI-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.41
Rot. Bonds8

About 3-[2-(furo[3,2-b]pyridine-6-carbonylamino)ethyldisulfanyl]propanoic acid

3-[2-(furo[3,2-b]pyridine-6-carbonylamino)ethyldisulfanyl]propanoic acid (PubChem CID 167831642) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[2-(furo[3,2-b]pyridine-6-carbonylamino)ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(furo[3,2-b]pyridine-6-carbonylamino)ethyldisulfanyl]propanoic acid
PubChem CID167831642
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Name3-[2-(furo[3,2-b]pyridine-6-carbonylamino)ethyldisulfanyl]propanoic acid
SMILESO=C(O)CCSSCCNC(=O)c1cnc2ccoc2c1
InChIInChI=1S/C13H14N2O4S2/c16-12(17)2-5-20-21-6-3-14-13(18)9-7-11-10(15-8-9)1-4-19-11/h1,4,7-8H,2-3,5-6H2,(H,14,18)(H,16,17)
InChIKeyOBZZWIPPMWTTBI-UHFFFAOYSA-N
XLogP2.41
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(pyrazolo[1,5-a]pyrimidine-6-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167844359
3-[2-[(5-methylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167879358
3-[2-[[5-(difluoromethyl)pyridine-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166424852
3-[2-[(4-hydroxy-3-nitrobenzoyl)amino]ethyldisulfanyl]propanoic acid
CID 166425203
3-[2-[[4-(acetamidomethyl)benzoyl]amino]ethyldisulfanyl]propanoic acid
CID 167984660
3-[2-[[4-chloro-2-[(2-methylfuran-3-carbonyl)amino]benzoyl]amino]ethyldisulfanyl]propanoic acid
CID 166422677
3-[2-[[1-(4-methyl-2-pyridinyl)pyrazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166425095
3-[2-[(2,2-dimethyl-3H-1-benzofuran-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 166422501
3-(2-benzamidoethylsulfanyl)propanoic acid
CID 71051186
3-[2-[(1-methylindole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 166422755
3-[2-[(2-methyl-3-phenylimidazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 166422358
3-[2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167966827

Frequently Asked Questions

What is the IUPAC name of 3-[2-(furo[3,2-b]pyridine-6-carbonylamino)ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-(furo[3,2-b]pyridine-6-carbonylamino)ethyldisulfanyl]propanoic acid (CID 167831642) is 3-[2-(furo[3,2-b]pyridine-6-carbonylamino)ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-(furo[3,2-b]pyridine-6-carbonylamino)ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-(furo[3,2-b]pyridine-6-carbonylamino)ethyldisulfanyl]propanoic acid is O=C(O)CCSSCCNC(=O)c1cnc2ccoc2c1.
What is the InChIKey of 3-[2-(furo[3,2-b]pyridine-6-carbonylamino)ethyldisulfanyl]propanoic acid?
The InChIKey is OBZZWIPPMWTTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c16-12(17)2-5-20-21-6-3-14-13(18)9-7-11-10(15-8-9)1-4-19-11/h1,4,7-8H,2-3,5-6H2,(H,14,18)(H,16,17).
What are the key properties of 3-[2-(furo[3,2-b]pyridine-6-carbonylamino)ethyldisulfanyl]propanoic acid?
3-[2-(furo[3,2-b]pyridine-6-carbonylamino)ethyldisulfanyl]propanoic acid has a molecular weight of 326.40 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furo[3,2-b]pyridine-6-carbonylamino)ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 167831642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).