(2S)-4-[[(3S)-3-carboxy-3-(octanoylamino)propyl]disulfanyl]-2-(octanoylamino)butanoic acid

C24H44N2O6S2 — CID 87455751

IUPAC(2S)-4-[[(3S)-3-carboxy-3-(octanoylamino)propyl]disulfanyl]-2-(octanoylamino)butanoic acid
SMILESCCCCCCCC(=O)N[C@@H](CCSSCC[C@H](NC(=O)CCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C24H44N2O6S2/c1-3-5-7-9-11-13-21(27)25-19(23(29)30)15-17-33-34-18-16-20(24(31)32)26-22(28)14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t19-,20-/m0/s1
InChIKeyNDLIOFOABMYBNT-PMACEKPBSA-N
MW520.76 g/mol
LogP5.01
Rot. Bonds23

About (2S)-4-[[(3S)-3-carboxy-3-(octanoylamino)propyl]disulfanyl]-2-(octanoylamino)butanoic acid

(2S)-4-[[(3S)-3-carboxy-3-(octanoylamino)propyl]disulfanyl]-2-(octanoylamino)butanoic acid (PubChem CID 87455751) has the molecular formula C24H44N2O6S2 and a molecular weight of 520.76 g/mol. Its IUPAC name is (2S)-4-[[(3S)-3-carboxy-3-(octanoylamino)propyl]disulfanyl]-2-(octanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(3S)-3-carboxy-3-(octanoylamino)propyl]disulfanyl]-2-(octanoylamino)butanoic acid
PubChem CID87455751
Molecular FormulaC24H44N2O6S2
Molecular Weight520.76 g/mol
Exact Mass520.26
IUPAC Name(2S)-4-[[(3S)-3-carboxy-3-(octanoylamino)propyl]disulfanyl]-2-(octanoylamino)butanoic acid
SMILESCCCCCCCC(=O)N[C@@H](CCSSCC[C@H](NC(=O)CCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C24H44N2O6S2/c1-3-5-7-9-11-13-21(27)25-19(23(29)30)15-17-33-34-18-16-20(24(31)32)26-22(28)14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t19-,20-/m0/s1
InChIKeyNDLIOFOABMYBNT-PMACEKPBSA-N
XLogP5.01
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 55.01
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 (2S)-4-[[(3S)-3-carboxy-3-(octanoylamino)propyl]disulfanyl]-2-(octanoylamino)butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2S)-2-(hexadecanoylamino)-4-hydroxybutanoic acid
CID 57494721
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
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
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
4-hydroxy-2-(nonanoylamino)butanoic acid
CID 61242764
(2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid
CID 54204964
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(3S)-3-carboxy-3-(octanoylamino)propyl]disulfanyl]-2-(octanoylamino)butanoic acid?
The IUPAC name of (2S)-4-[[(3S)-3-carboxy-3-(octanoylamino)propyl]disulfanyl]-2-(octanoylamino)butanoic acid (CID 87455751) is (2S)-4-[[(3S)-3-carboxy-3-(octanoylamino)propyl]disulfanyl]-2-(octanoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-[[(3S)-3-carboxy-3-(octanoylamino)propyl]disulfanyl]-2-(octanoylamino)butanoic acid?
The canonical SMILES for (2S)-4-[[(3S)-3-carboxy-3-(octanoylamino)propyl]disulfanyl]-2-(octanoylamino)butanoic acid is CCCCCCCC(=O)N[C@@H](CCSSCC[C@H](NC(=O)CCCCCCC)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-4-[[(3S)-3-carboxy-3-(octanoylamino)propyl]disulfanyl]-2-(octanoylamino)butanoic acid?
The InChIKey is NDLIOFOABMYBNT-PMACEKPBSA-N. The full InChI is InChI=1S/C24H44N2O6S2/c1-3-5-7-9-11-13-21(27)25-19(23(29)30)15-17-33-34-18-16-20(24(31)32)26-22(28)14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t19-,20-/m0/s1.
What are the key properties of (2S)-4-[[(3S)-3-carboxy-3-(octanoylamino)propyl]disulfanyl]-2-(octanoylamino)butanoic acid?
(2S)-4-[[(3S)-3-carboxy-3-(octanoylamino)propyl]disulfanyl]-2-(octanoylamino)butanoic acid has a molecular weight of 520.76 g/mol, XLogP of 5.01, 23 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(3S)-3-carboxy-3-(octanoylamino)propyl]disulfanyl]-2-(octanoylamino)butanoic acid is sourced from PubChem (CID 87455751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).