3-[[2-carboxy-2-[14-(dimethylamino)tetradecanoylamino]ethyl]disulfanyl]-2-[14-(dimethylamino)tetradecanoylamino]propanoic acid

C38H74N4O6S2 — CID 89495813

IUPAC3-[[2-carboxy-2-[14-(dimethylamino)tetradecanoylamino]ethyl]disulfanyl]-2-[14-(dimethylamino)tetradecanoylamino]propanoic acid
SMILESCN(C)CCCCCCCCCCCCCC(=O)NC(CSSCC(NC(=O)CCCCCCCCCCCCCN(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C38H74N4O6S2/c1-41(2)29-25-21-17-13-9-5-7-11-15-19-23-27-35(43)39-33(37(45)46)31-49-50-32-34(38(47)48)40-36(44)28-24-20-16-12-8-6-10-14-18-22-26-30-42(3)4/h33-34H,5-32H2,1-4H3,(H,39,43)(H,40,44)(H,45,46)(H,47,48)
InChIKeyBAVWYEOZKWDAII-UHFFFAOYSA-N
MW747.17 g/mol
LogP7.99
Rot. Bonds37

About 3-[[2-carboxy-2-[14-(dimethylamino)tetradecanoylamino]ethyl]disulfanyl]-2-[14-(dimethylamino)tetradecanoylamino]propanoic acid

3-[[2-carboxy-2-[14-(dimethylamino)tetradecanoylamino]ethyl]disulfanyl]-2-[14-(dimethylamino)tetradecanoylamino]propanoic acid (PubChem CID 89495813) has the molecular formula C38H74N4O6S2 and a molecular weight of 747.17 g/mol. Its IUPAC name is 3-[[2-carboxy-2-[14-(dimethylamino)tetradecanoylamino]ethyl]disulfanyl]-2-[14-(dimethylamino)tetradecanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-carboxy-2-[14-(dimethylamino)tetradecanoylamino]ethyl]disulfanyl]-2-[14-(dimethylamino)tetradecanoylamino]propanoic acid
PubChem CID89495813
Molecular FormulaC38H74N4O6S2
Molecular Weight747.17 g/mol
Exact Mass746.50
IUPAC Name3-[[2-carboxy-2-[14-(dimethylamino)tetradecanoylamino]ethyl]disulfanyl]-2-[14-(dimethylamino)tetradecanoylamino]propanoic acid
SMILESCN(C)CCCCCCCCCCCCCC(=O)NC(CSSCC(NC(=O)CCCCCCCCCCCCCN(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C38H74N4O6S2/c1-41(2)29-25-21-17-13-9-5-7-11-15-19-23-27-35(43)39-33(37(45)46)31-49-50-32-34(38(47)48)40-36(44)28-24-20-16-12-8-6-10-14-18-22-26-30-42(3)4/h33-34H,5-32H2,1-4H3,(H,39,43)(H,40,44)(H,45,46)(H,47,48)
InChIKeyBAVWYEOZKWDAII-UHFFFAOYSA-N
XLogP7.99
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.17
LogP ≤ 57.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-carboxy-2-[10-(dimethylamino)decanoylamino]ethyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]propanoic acid
CID 89495809
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-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid
CID 89495866
2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid
CID 129089625
3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid
CID 23185098
(2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid
CID 21124886
2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid
CID 89495807
3-[[2-[8-(dimethylamino)octanoylamino]-3-hydroxy-3-methoxypropyl]disulfanyl]-2-[8-(methylamino)octanoylamino]propanoic acid
CID 129089609
16-[[(3S)-1-carboxy-11-(dimethylamino)-4-oxoundecan-3-yl]amino]-16-oxohexadecanoic acid
CID 174606873
2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid
CID 123526268

Frequently Asked Questions

What is the IUPAC name of 3-[[2-carboxy-2-[14-(dimethylamino)tetradecanoylamino]ethyl]disulfanyl]-2-[14-(dimethylamino)tetradecanoylamino]propanoic acid?
The IUPAC name of 3-[[2-carboxy-2-[14-(dimethylamino)tetradecanoylamino]ethyl]disulfanyl]-2-[14-(dimethylamino)tetradecanoylamino]propanoic acid (CID 89495813) is 3-[[2-carboxy-2-[14-(dimethylamino)tetradecanoylamino]ethyl]disulfanyl]-2-[14-(dimethylamino)tetradecanoylamino]propanoic acid.
What is the SMILES notation for 3-[[2-carboxy-2-[14-(dimethylamino)tetradecanoylamino]ethyl]disulfanyl]-2-[14-(dimethylamino)tetradecanoylamino]propanoic acid?
The canonical SMILES for 3-[[2-carboxy-2-[14-(dimethylamino)tetradecanoylamino]ethyl]disulfanyl]-2-[14-(dimethylamino)tetradecanoylamino]propanoic acid is CN(C)CCCCCCCCCCCCCC(=O)NC(CSSCC(NC(=O)CCCCCCCCCCCCCN(C)C)C(=O)O)C(=O)O.
What is the InChIKey of 3-[[2-carboxy-2-[14-(dimethylamino)tetradecanoylamino]ethyl]disulfanyl]-2-[14-(dimethylamino)tetradecanoylamino]propanoic acid?
The InChIKey is BAVWYEOZKWDAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74N4O6S2/c1-41(2)29-25-21-17-13-9-5-7-11-15-19-23-27-35(43)39-33(37(45)46)31-49-50-32-34(38(47)48)40-36(44)28-24-20-16-12-8-6-10-14-18-22-26-30-42(3)4/h33-34H,5-32H2,1-4H3,(H,39,43)(H,40,44)(H,45,46)(H,47,48).
What are the key properties of 3-[[2-carboxy-2-[14-(dimethylamino)tetradecanoylamino]ethyl]disulfanyl]-2-[14-(dimethylamino)tetradecanoylamino]propanoic acid?
3-[[2-carboxy-2-[14-(dimethylamino)tetradecanoylamino]ethyl]disulfanyl]-2-[14-(dimethylamino)tetradecanoylamino]propanoic acid has a molecular weight of 747.17 g/mol, XLogP of 7.99, 37 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-carboxy-2-[14-(dimethylamino)tetradecanoylamino]ethyl]disulfanyl]-2-[14-(dimethylamino)tetradecanoylamino]propanoic acid is sourced from PubChem (CID 89495813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).