2-(8-aminooctanoylamino)-3-sulfanylpropanoic acid

C11H22N2O3S — CID 89495820

IUPAC2-(8-aminooctanoylamino)-3-sulfanylpropanoic acid
SMILESNCCCCCCCC(=O)NC(CS)C(=O)O
InChIInChI=1S/C11H22N2O3S/c12-7-5-3-1-2-4-6-10(14)13-9(8-17)11(15)16/h9,17H,1-8,12H2,(H,13,14)(H,15,16)
InChIKeyWSSCJSPCDRKFQS-UHFFFAOYSA-N
MW262.37 g/mol
LogP0.78
Rot. Bonds10

About 2-(8-aminooctanoylamino)-3-sulfanylpropanoic acid

2-(8-aminooctanoylamino)-3-sulfanylpropanoic acid (PubChem CID 89495820) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-(8-aminooctanoylamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(8-aminooctanoylamino)-3-sulfanylpropanoic acid
PubChem CID89495820
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name2-(8-aminooctanoylamino)-3-sulfanylpropanoic acid
SMILESNCCCCCCCC(=O)NC(CS)C(=O)O
InChIInChI=1S/C11H22N2O3S/c12-7-5-3-1-2-4-6-10(14)13-9(8-17)11(15)16/h9,17H,1-8,12H2,(H,13,14)(H,15,16)
InChIKeyWSSCJSPCDRKFQS-UHFFFAOYSA-N
XLogP0.78
TPSA92.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 50.78
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

2-(16-aminohexadecanoylamino)-3-sulfanylpropanoic acid
CID 89495865
2-(7-aminoheptanoylamino)-3-hydroxypropanoic acid
CID 61157743
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid
CID 171116750
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-(octadecanoylamino)-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175795913
18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 177296826
2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid
CID 89495866
2-(7-aminoheptanoylamino)hexanoic acid
CID 61161785
2-(6-aminohexanoylamino)pentanedioic acid;ethane
CID 142985665
dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid
CID 157493011
2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid
CID 129089625

Frequently Asked Questions

What is the IUPAC name of 2-(8-aminooctanoylamino)-3-sulfanylpropanoic acid?
The IUPAC name of 2-(8-aminooctanoylamino)-3-sulfanylpropanoic acid (CID 89495820) is 2-(8-aminooctanoylamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-(8-aminooctanoylamino)-3-sulfanylpropanoic acid?
The canonical SMILES for 2-(8-aminooctanoylamino)-3-sulfanylpropanoic acid is NCCCCCCCC(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-(8-aminooctanoylamino)-3-sulfanylpropanoic acid?
The InChIKey is WSSCJSPCDRKFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c12-7-5-3-1-2-4-6-10(14)13-9(8-17)11(15)16/h9,17H,1-8,12H2,(H,13,14)(H,15,16).
What are the key properties of 2-(8-aminooctanoylamino)-3-sulfanylpropanoic acid?
2-(8-aminooctanoylamino)-3-sulfanylpropanoic acid has a molecular weight of 262.37 g/mol, XLogP of 0.78, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-aminooctanoylamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 89495820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).