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

C22H40N2O6S2 — CID 21124886

IUPAC(2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid
SMILESCCCCCCCC(=O)N[C@@H](CSSC[C@H](NC(=O)CCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C22H40N2O6S2/c1-3-5-7-9-11-13-19(25)23-17(21(27)28)15-31-32-16-18(22(29)30)24-20(26)14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/t17-,18-/m0/s1
InChIKeyIEXQFIQEVJTLIE-ROUUACIJSA-N
MW492.70 g/mol
LogP4.23
Rot. Bonds21

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

(2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid (PubChem CID 21124886) has the molecular formula C22H40N2O6S2 and a molecular weight of 492.70 g/mol. Its IUPAC name is (2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid
PubChem CID21124886
Molecular FormulaC22H40N2O6S2
Molecular Weight492.70 g/mol
Exact Mass492.23
IUPAC Name(2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid
SMILESCCCCCCCC(=O)N[C@@H](CSSC[C@H](NC(=O)CCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C22H40N2O6S2/c1-3-5-7-9-11-13-19(25)23-17(21(27)28)15-31-32-16-18(22(29)30)24-20(26)14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/t17-,18-/m0/s1
InChIKeyIEXQFIQEVJTLIE-ROUUACIJSA-N
XLogP4.23
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.70
LogP ≤ 54.23
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 (2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid
CID 23185098
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 (2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid?
The IUPAC name of (2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid (CID 21124886) is (2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid?
The canonical SMILES for (2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid is CCCCCCCC(=O)N[C@@H](CSSC[C@H](NC(=O)CCCCCCC)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid?
The InChIKey is IEXQFIQEVJTLIE-ROUUACIJSA-N. The full InChI is InChI=1S/C22H40N2O6S2/c1-3-5-7-9-11-13-19(25)23-17(21(27)28)15-31-32-16-18(22(29)30)24-20(26)14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/t17-,18-/m0/s1.
What are the key properties of (2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid?
(2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid has a molecular weight of 492.70 g/mol, XLogP of 4.23, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid is sourced from PubChem (CID 21124886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).