1-[[(2-propylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid

C11H19NO3S — CID 75383827

IUPAC1-[[(2-propylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCCCSCC(=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C11H19NO3S/c1-2-6-16-7-9(13)12-8-11(10(14)15)4-3-5-11/h2-8H2,1H3,(H,12,13)(H,14,15)
InChIKeyHUZDBUMLNWUMEN-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.50
Rot. Bonds7

About 1-[[(2-propylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid

1-[[(2-propylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 75383827) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 1-[[(2-propylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-propylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID75383827
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name1-[[(2-propylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCCCSCC(=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C11H19NO3S/c1-2-6-16-7-9(13)12-8-11(10(14)15)4-3-5-11/h2-8H2,1H3,(H,12,13)(H,14,15)
InChIKeyHUZDBUMLNWUMEN-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
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 1-[[(2-propylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(2-propylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid (CID 75383827) is 1-[[(2-propylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-propylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-propylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid is CCCSCC(=O)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[(2-propylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is HUZDBUMLNWUMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-2-6-16-7-9(13)12-8-11(10(14)15)4-3-5-11/h2-8H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 1-[[(2-propylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid?
1-[[(2-propylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 245.34 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-propylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 75383827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).