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

C24H46N2O5S2 — CID 123526268

IUPAC2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CSSCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C24H46N2O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)26-21(24(30)31)19-33-32-18-20(25)23(28)29/h20-21H,2-19,25H2,1H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyNBJLIUKRTIEXIO-UHFFFAOYSA-N
MW506.78 g/mol
LogP5.61
Rot. Bonds24

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

2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid (PubChem CID 123526268) has the molecular formula C24H46N2O5S2 and a molecular weight of 506.78 g/mol. Its IUPAC name is 2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid
PubChem CID123526268
Molecular FormulaC24H46N2O5S2
Molecular Weight506.78 g/mol
Exact Mass506.28
IUPAC Name2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CSSCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C24H46N2O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)26-21(24(30)31)19-33-32-18-20(25)23(28)29/h20-21H,2-19,25H2,1H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyNBJLIUKRTIEXIO-UHFFFAOYSA-N
XLogP5.61
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.78
LogP ≤ 55.61
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'}

Analyze 2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl 2-amino-3-[[(2R)-2-(decanoylamino)-3-methoxy-3-oxopropyl]disulfanyl]propanoate
CID 87750469
ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate
CID 172748078
(2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 14253338
(2S)-4-[[(3S)-3-carboxy-3-(octanoylamino)propyl]disulfanyl]-2-(octanoylamino)butanoic acid
CID 87455751
3-amino-2-(hexadecanoylamino)propanoic acid
CID 155315524
(2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-(dodecanoylamino)-4-oxooctanedioic acid
CID 157155584
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid (CID 123526268) is 2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid is CCCCCCCCCCCCCCCCCC(=O)NC(CSSCC(N)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid?
The InChIKey is NBJLIUKRTIEXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N2O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)26-21(24(30)31)19-33-32-18-20(25)23(28)29/h20-21H,2-19,25H2,1H3,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid?
2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid has a molecular weight of 506.78 g/mol, XLogP of 5.61, 24 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid is sourced from PubChem (CID 123526268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).