3-[2-[propanoyl-[2-(propanoylamino)ethyl]amino]ethylsulfanyl]propanoic acid

C13H24N2O4S — CID 164843320

IUPAC3-[2-[propanoyl-[2-(propanoylamino)ethyl]amino]ethylsulfanyl]propanoic acid
SMILESCCC(=O)NCCN(CCSCCC(=O)O)C(=O)CC
InChIInChI=1S/C13H24N2O4S/c1-3-11(16)14-6-7-15(12(17)4-2)8-10-20-9-5-13(18)19/h3-10H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyRPNCPVNHOKMARP-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.96
Rot. Bonds11

About 3-[2-[propanoyl-[2-(propanoylamino)ethyl]amino]ethylsulfanyl]propanoic acid

3-[2-[propanoyl-[2-(propanoylamino)ethyl]amino]ethylsulfanyl]propanoic acid (PubChem CID 164843320) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is 3-[2-[propanoyl-[2-(propanoylamino)ethyl]amino]ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[propanoyl-[2-(propanoylamino)ethyl]amino]ethylsulfanyl]propanoic acid
PubChem CID164843320
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name3-[2-[propanoyl-[2-(propanoylamino)ethyl]amino]ethylsulfanyl]propanoic acid
SMILESCCC(=O)NCCN(CCSCCC(=O)O)C(=O)CC
InChIInChI=1S/C13H24N2O4S/c1-3-11(16)14-6-7-15(12(17)4-2)8-10-20-9-5-13(18)19/h3-10H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyRPNCPVNHOKMARP-UHFFFAOYSA-N
XLogP0.96
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(propanoylamino)ethylsulfanyl]propanoic acid
CID 115731585
2-[2-[2-[6-[3-(ethyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-ethylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid
CID 130192868
ethane;N-[2-(propanoylamino)ethyl]-3-propylsulfanylpropanamide
CID 145289117
3-[3-hydroxypropyl(propanoyl)amino]propanoic acid
CID 82323236
3-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43238288
N-[2-[2-[bis[2-(propanoylamino)ethyl]amino]ethyl-[2-(propanoylamino)ethyl]amino]ethyl]propanamide
CID 129308455
3-[2-(3-methoxypropanoylamino)ethylsulfanyl]propanoic acid
CID 115731555
5-amino-N-[2-[2-(6-aminohex-1-en-2-ylamino)ethyl-propanoylamino]ethyl]pentanamide
CID 167269351
ethane;10-(propanoylamino)decanoic acid;11-(propanoylamino)undecanoic acid
CID 156732103
N-(2-acetamidoethyl)-N-butylpropanamide
CID 170264353
N-[2-[acetyl-[2-(dimethylamino)ethyl]amino]ethyl]propanamide
CID 113053508
N-[2-[octanoyl-[2-(octanoylamino)ethyl]amino]ethyl]octanamide
CID 90402751

Frequently Asked Questions

What is the IUPAC name of 3-[2-[propanoyl-[2-(propanoylamino)ethyl]amino]ethylsulfanyl]propanoic acid?
The IUPAC name of 3-[2-[propanoyl-[2-(propanoylamino)ethyl]amino]ethylsulfanyl]propanoic acid (CID 164843320) is 3-[2-[propanoyl-[2-(propanoylamino)ethyl]amino]ethylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[propanoyl-[2-(propanoylamino)ethyl]amino]ethylsulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[propanoyl-[2-(propanoylamino)ethyl]amino]ethylsulfanyl]propanoic acid is CCC(=O)NCCN(CCSCCC(=O)O)C(=O)CC.
What is the InChIKey of 3-[2-[propanoyl-[2-(propanoylamino)ethyl]amino]ethylsulfanyl]propanoic acid?
The InChIKey is RPNCPVNHOKMARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-3-11(16)14-6-7-15(12(17)4-2)8-10-20-9-5-13(18)19/h3-10H2,1-2H3,(H,14,16)(H,18,19).
What are the key properties of 3-[2-[propanoyl-[2-(propanoylamino)ethyl]amino]ethylsulfanyl]propanoic acid?
3-[2-[propanoyl-[2-(propanoylamino)ethyl]amino]ethylsulfanyl]propanoic acid has a molecular weight of 304.41 g/mol, XLogP of 0.96, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[propanoyl-[2-(propanoylamino)ethyl]amino]ethylsulfanyl]propanoic acid is sourced from PubChem (CID 164843320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).