2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid

C13H26N2O3S — CID 129089625

IUPAC2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid
SMILESCN(C)CCCCCCCC(=O)NC(CS)C(=O)O
InChIInChI=1S/C13H26N2O3S/c1-15(2)9-7-5-3-4-6-8-12(16)14-11(10-19)13(17)18/h11,19H,3-10H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyJURHNWPBKXANEY-UHFFFAOYSA-N
MW290.43 g/mol
LogP1.39
Rot. Bonds11

About 2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid

2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid (PubChem CID 129089625) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid
PubChem CID129089625
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid
SMILESCN(C)CCCCCCCC(=O)NC(CS)C(=O)O
InChIInChI=1S/C13H26N2O3S/c1-15(2)9-7-5-3-4-6-8-12(16)14-11(10-19)13(17)18/h11,19H,3-10H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyJURHNWPBKXANEY-UHFFFAOYSA-N
XLogP1.39
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid
CID 89495866
2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid
CID 89495807
3-[[2-carboxy-2-[14-(dimethylamino)tetradecanoylamino]ethyl]disulfanyl]-2-[14-(dimethylamino)tetradecanoylamino]propanoic acid
CID 89495813
3-[[2-carboxy-2-[10-(dimethylamino)decanoylamino]ethyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]propanoic acid
CID 89495809
(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid
CID 171116750
4-[[3-carboxy-3-[13-(dimethylamino)tridecanoylamino]propyl]disulfanyl]-2-[13-(dimethylamino)tridecanoylamino]butanoic acid
CID 89495879
4-[[3-carboxy-3-[10-(dimethylamino)decanoylamino]propyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]butanoic acid
CID 89495878
2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid
CID 130455615
2-(16-aminohexadecanoylamino)-3-sulfanylpropanoic acid
CID 89495865
2-(8-aminooctanoylamino)-3-sulfanylpropanoic acid
CID 89495820
dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid
CID 157493011
methyl 2-[15-(dimethylamino)pentadecanoylamino]-4-sulfanylbutanoate
CID 123802243

Frequently Asked Questions

What is the IUPAC name of 2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid (CID 129089625) is 2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid is CN(C)CCCCCCCC(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid?
The InChIKey is JURHNWPBKXANEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-15(2)9-7-5-3-4-6-8-12(16)14-11(10-19)13(17)18/h11,19H,3-10H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid?
2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid has a molecular weight of 290.43 g/mol, XLogP of 1.39, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 129089625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).