2-[3-ethylsulfanylpropanoyl(propyl)amino]acetic acid

C10H19NO3S — CID 115730606

IUPAC2-[3-ethylsulfanylpropanoyl(propyl)amino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CCSCC
InChIInChI=1S/C10H19NO3S/c1-3-6-11(8-10(13)14)9(12)5-7-15-4-2/h3-8H2,1-2H3,(H,13,14)
InChIKeyZFGATVVSMRBLPX-UHFFFAOYSA-N
MW233.33 g/mol
LogP1.45
Rot. Bonds8

About 2-[3-ethylsulfanylpropanoyl(propyl)amino]acetic acid

2-[3-ethylsulfanylpropanoyl(propyl)amino]acetic acid (PubChem CID 115730606) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 2-[3-ethylsulfanylpropanoyl(propyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-ethylsulfanylpropanoyl(propyl)amino]acetic acid
PubChem CID115730606
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name2-[3-ethylsulfanylpropanoyl(propyl)amino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CCSCC
InChIInChI=1S/C10H19NO3S/c1-3-6-11(8-10(13)14)9(12)5-7-15-4-2/h3-8H2,1-2H3,(H,13,14)
InChIKeyZFGATVVSMRBLPX-UHFFFAOYSA-N
XLogP1.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
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 2-[3-ethylsulfanylpropanoyl(propyl)amino]acetic acid?
The IUPAC name of 2-[3-ethylsulfanylpropanoyl(propyl)amino]acetic acid (CID 115730606) is 2-[3-ethylsulfanylpropanoyl(propyl)amino]acetic acid.
What is the SMILES notation for 2-[3-ethylsulfanylpropanoyl(propyl)amino]acetic acid?
The canonical SMILES for 2-[3-ethylsulfanylpropanoyl(propyl)amino]acetic acid is CCCN(CC(=O)O)C(=O)CCSCC.
What is the InChIKey of 2-[3-ethylsulfanylpropanoyl(propyl)amino]acetic acid?
The InChIKey is ZFGATVVSMRBLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-3-6-11(8-10(13)14)9(12)5-7-15-4-2/h3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-[3-ethylsulfanylpropanoyl(propyl)amino]acetic acid?
2-[3-ethylsulfanylpropanoyl(propyl)amino]acetic acid has a molecular weight of 233.33 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfanylpropanoyl(propyl)amino]acetic acid is sourced from PubChem (CID 115730606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).