18-[(2-amino-4-sulfanylbutanoyl)amino]octadecanoic acid

C22H44N2O3S — CID 89495873

IUPAC18-[(2-amino-4-sulfanylbutanoyl)amino]octadecanoic acid
SMILESNC(CCS)C(=O)NCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H44N2O3S/c23-20(17-19-28)22(27)24-18-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21(25)26/h20,28H,1-19,23H2,(H,24,27)(H,25,26)
InChIKeyHCPICFZBEKMJOS-UHFFFAOYSA-N
MW416.67 g/mol
LogP5.08
Rot. Bonds21

About 18-[(2-amino-4-sulfanylbutanoyl)amino]octadecanoic acid

18-[(2-amino-4-sulfanylbutanoyl)amino]octadecanoic acid (PubChem CID 89495873) has the molecular formula C22H44N2O3S and a molecular weight of 416.67 g/mol. Its IUPAC name is 18-[(2-amino-4-sulfanylbutanoyl)amino]octadecanoic acid.

Molecular Properties

Compound Name18-[(2-amino-4-sulfanylbutanoyl)amino]octadecanoic acid
PubChem CID89495873
Molecular FormulaC22H44N2O3S
Molecular Weight416.67 g/mol
Exact Mass416.31
IUPAC Name18-[(2-amino-4-sulfanylbutanoyl)amino]octadecanoic acid
SMILESNC(CCS)C(=O)NCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H44N2O3S/c23-20(17-19-28)22(27)24-18-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21(25)26/h20,28H,1-19,23H2,(H,24,27)(H,25,26)
InChIKeyHCPICFZBEKMJOS-UHFFFAOYSA-N
XLogP5.08
TPSA92.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.67
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

16-[(2-amino-3-sulfanylpropanoyl)amino]hexadecanoic acid
CID 53362588
7-[[(2R)-2-aminopentanoyl]amino]heptanoic acid
CID 103869350
6-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103868717
methyl 14-[(2-amino-4-sulfanylbutanoyl)amino]tetradecanoate
CID 123416105
14-[[2-amino-3-[[2-amino-3-(13-carboxytridecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]tetradecanoic acid
CID 129089504
12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid
CID 89495848
8-[[2-amino-3-[[2-amino-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]octanoic acid
CID 89495837
4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoic acid
CID 175962096
4-amino-5-(6-hydroxyhexylamino)-5-oxopentanoic acid
CID 107842457
5-(2,5-diaminopentanoylamino)pentanoic acid;dichloroplatinum
CID 144749170
4-(2-aminohexanoylamino)butanoic acid
CID 61157473
5-[(2-amino-3-methoxypropanoyl)amino]pentanoic acid
CID 81088250

Frequently Asked Questions

What is the IUPAC name of 18-[(2-amino-4-sulfanylbutanoyl)amino]octadecanoic acid?
The IUPAC name of 18-[(2-amino-4-sulfanylbutanoyl)amino]octadecanoic acid (CID 89495873) is 18-[(2-amino-4-sulfanylbutanoyl)amino]octadecanoic acid.
What is the SMILES notation for 18-[(2-amino-4-sulfanylbutanoyl)amino]octadecanoic acid?
The canonical SMILES for 18-[(2-amino-4-sulfanylbutanoyl)amino]octadecanoic acid is NC(CCS)C(=O)NCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 18-[(2-amino-4-sulfanylbutanoyl)amino]octadecanoic acid?
The InChIKey is HCPICFZBEKMJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O3S/c23-20(17-19-28)22(27)24-18-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21(25)26/h20,28H,1-19,23H2,(H,24,27)(H,25,26).
What are the key properties of 18-[(2-amino-4-sulfanylbutanoyl)amino]octadecanoic acid?
18-[(2-amino-4-sulfanylbutanoyl)amino]octadecanoic acid has a molecular weight of 416.67 g/mol, XLogP of 5.08, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[(2-amino-4-sulfanylbutanoyl)amino]octadecanoic acid is sourced from PubChem (CID 89495873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).