2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid

C26H52N2O3S — CID 130455615

IUPAC2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CCCCCCCCCCCCCCCCCCN(C)C)C(=O)O
InChIInChI=1S/C26H52N2O3S/c1-28(2)22-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-25(29)27-24(26(30)31)21-23-32-3/h24H,4-23H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyVGYHOLFHVMEUJT-UHFFFAOYSA-N
MW472.78 g/mol
LogP6.50
Rot. Bonds24

About 2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid

2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 130455615) has the molecular formula C26H52N2O3S and a molecular weight of 472.78 g/mol. Its IUPAC name is 2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid
PubChem CID130455615
Molecular FormulaC26H52N2O3S
Molecular Weight472.78 g/mol
Exact Mass472.37
IUPAC Name2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CCCCCCCCCCCCCCCCCCN(C)C)C(=O)O
InChIInChI=1S/C26H52N2O3S/c1-28(2)22-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-25(29)27-24(26(30)31)21-23-32-3/h24H,4-23H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyVGYHOLFHVMEUJT-UHFFFAOYSA-N
XLogP6.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.78
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid
CID 89495807
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
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
2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid
CID 130455614
2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid
CID 89495866
2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid
CID 129089625
(2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid
CID 104906195
CID 170846631
CID 170846631

Frequently Asked Questions

What is the IUPAC name of 2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid (CID 130455615) is 2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)CCCCCCCCCCCCCCCCCCN(C)C)C(=O)O.
What is the InChIKey of 2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is VGYHOLFHVMEUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N2O3S/c1-28(2)22-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-25(29)27-24(26(30)31)21-23-32-3/h24H,4-23H2,1-3H3,(H,27,29)(H,30,31).
What are the key properties of 2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid?
2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 472.78 g/mol, XLogP of 6.50, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 130455615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).