3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid

C26H48N2O6S2 — CID 23185098

IUPAC3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid
SMILESCCCCCCCCCC(=O)NC(CSSCC(NC(=O)CCCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C26H48N2O6S2/c1-3-5-7-9-11-13-15-17-23(29)27-21(25(31)32)19-35-36-20-22(26(33)34)28-24(30)18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
InChIKeyJKSQFVVKSGSDIX-UHFFFAOYSA-N
MW548.81 g/mol
LogP5.79
Rot. Bonds25

About 3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid

3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid (PubChem CID 23185098) has the molecular formula C26H48N2O6S2 and a molecular weight of 548.81 g/mol. Its IUPAC name is 3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid.

Molecular Properties

Compound Name3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid
PubChem CID23185098
Molecular FormulaC26H48N2O6S2
Molecular Weight548.81 g/mol
Exact Mass548.30
IUPAC Name3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid
SMILESCCCCCCCCCC(=O)NC(CSSCC(NC(=O)CCCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C26H48N2O6S2/c1-3-5-7-9-11-13-15-17-23(29)27-21(25(31)32)19-35-36-20-22(26(33)34)28-24(30)18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
InChIKeyJKSQFVVKSGSDIX-UHFFFAOYSA-N
XLogP5.79
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 55.79
H-Bond Donors ≤ 54
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

(2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid
CID 21124886
2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid
CID 123526268
(2S)-4-[[(3S)-3-carboxy-3-(octanoylamino)propyl]disulfanyl]-2-(octanoylamino)butanoic acid
CID 87455751
ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate
CID 172748078
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686
(2R)-2-(hexadecanoylamino)butanedioic acid
CID 14585950
3-[[2-carboxy-2-[10-(dimethylamino)decanoylamino]ethyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]propanoic acid
CID 89495809
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685

Frequently Asked Questions

What is the IUPAC name of 3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid?
The IUPAC name of 3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid (CID 23185098) is 3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid.
What is the SMILES notation for 3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid?
The canonical SMILES for 3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid is CCCCCCCCCC(=O)NC(CSSCC(NC(=O)CCCCCCCCC)C(=O)O)C(=O)O.
What is the InChIKey of 3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid?
The InChIKey is JKSQFVVKSGSDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N2O6S2/c1-3-5-7-9-11-13-15-17-23(29)27-21(25(31)32)19-35-36-20-22(26(33)34)28-24(30)18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34).
What are the key properties of 3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid?
3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid has a molecular weight of 548.81 g/mol, XLogP of 5.79, 25 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid is sourced from PubChem (CID 23185098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).