2-[1-(3-ethylsulfanylpropanoylamino)cyclobutyl]acetic acid

C11H19NO3S — CID 115730896

IUPAC2-[1-(3-ethylsulfanylpropanoylamino)cyclobutyl]acetic acid
SMILESCCSCCC(=O)NC1(CC(=O)O)CCC1
InChIInChI=1S/C11H19NO3S/c1-2-16-7-4-9(13)12-11(5-3-6-11)8-10(14)15/h2-8H2,1H3,(H,12,13)(H,14,15)
InChIKeyIWMZNSBYVQUTPT-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.64
Rot. Bonds7

About 2-[1-(3-ethylsulfanylpropanoylamino)cyclobutyl]acetic acid

2-[1-(3-ethylsulfanylpropanoylamino)cyclobutyl]acetic acid (PubChem CID 115730896) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 2-[1-(3-ethylsulfanylpropanoylamino)cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-ethylsulfanylpropanoylamino)cyclobutyl]acetic acid
PubChem CID115730896
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name2-[1-(3-ethylsulfanylpropanoylamino)cyclobutyl]acetic acid
SMILESCCSCCC(=O)NC1(CC(=O)O)CCC1
InChIInChI=1S/C11H19NO3S/c1-2-16-7-4-9(13)12-11(5-3-6-11)8-10(14)15/h2-8H2,1H3,(H,12,13)(H,14,15)
InChIKeyIWMZNSBYVQUTPT-UHFFFAOYSA-N
XLogP1.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.64
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 2-[1-(3-ethylsulfanylpropanoylamino)cyclobutyl]acetic acid?
The IUPAC name of 2-[1-(3-ethylsulfanylpropanoylamino)cyclobutyl]acetic acid (CID 115730896) is 2-[1-(3-ethylsulfanylpropanoylamino)cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-(3-ethylsulfanylpropanoylamino)cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-(3-ethylsulfanylpropanoylamino)cyclobutyl]acetic acid is CCSCCC(=O)NC1(CC(=O)O)CCC1.
What is the InChIKey of 2-[1-(3-ethylsulfanylpropanoylamino)cyclobutyl]acetic acid?
The InChIKey is IWMZNSBYVQUTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-2-16-7-4-9(13)12-11(5-3-6-11)8-10(14)15/h2-8H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[1-(3-ethylsulfanylpropanoylamino)cyclobutyl]acetic acid?
2-[1-(3-ethylsulfanylpropanoylamino)cyclobutyl]acetic acid has a molecular weight of 245.34 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethylsulfanylpropanoylamino)cyclobutyl]acetic acid is sourced from PubChem (CID 115730896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).