3-(3-ethylsulfanylpropanoylamino)propanoic acid

C8H15NO3S — CID 90711586

IUPAC3-(3-ethylsulfanylpropanoylamino)propanoic acid
SMILESCCSCCC(=O)NCCC(=O)O
InChIInChI=1S/C8H15NO3S/c1-2-13-6-4-7(10)9-5-3-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
InChIKeyPREJKMKBUHAJGA-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.72
Rot. Bonds7

About 3-(3-ethylsulfanylpropanoylamino)propanoic acid

3-(3-ethylsulfanylpropanoylamino)propanoic acid (PubChem CID 90711586) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 3-(3-ethylsulfanylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-ethylsulfanylpropanoylamino)propanoic acid
PubChem CID90711586
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name3-(3-ethylsulfanylpropanoylamino)propanoic acid
SMILESCCSCCC(=O)NCCC(=O)O
InChIInChI=1S/C8H15NO3S/c1-2-13-6-4-7(10)9-5-3-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
InChIKeyPREJKMKBUHAJGA-UHFFFAOYSA-N
XLogP0.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfanylpropanoylamino)propanoic acid?
The IUPAC name of 3-(3-ethylsulfanylpropanoylamino)propanoic acid (CID 90711586) is 3-(3-ethylsulfanylpropanoylamino)propanoic acid.
What is the SMILES notation for 3-(3-ethylsulfanylpropanoylamino)propanoic acid?
The canonical SMILES for 3-(3-ethylsulfanylpropanoylamino)propanoic acid is CCSCCC(=O)NCCC(=O)O.
What is the InChIKey of 3-(3-ethylsulfanylpropanoylamino)propanoic acid?
The InChIKey is PREJKMKBUHAJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-2-13-6-4-7(10)9-5-3-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 3-(3-ethylsulfanylpropanoylamino)propanoic acid?
3-(3-ethylsulfanylpropanoylamino)propanoic acid has a molecular weight of 205.28 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanylpropanoylamino)propanoic acid is sourced from PubChem (CID 90711586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).