2-[2-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]ethoxy]acetic acid

C11H20N2O4S — CID 114117097

IUPAC2-[2-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]ethoxy]acetic acid
SMILESCSC1(CNC(=O)NCCOCC(=O)O)CCC1
InChIInChI=1S/C11H20N2O4S/c1-18-11(3-2-4-11)8-13-10(16)12-5-6-17-7-9(14)15/h2-8H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyLJIMMBOECDWDAC-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.67
Rot. Bonds8

About 2-[2-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]ethoxy]acetic acid

2-[2-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]ethoxy]acetic acid (PubChem CID 114117097) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[2-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]ethoxy]acetic acid
PubChem CID114117097
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name2-[2-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]ethoxy]acetic acid
SMILESCSC1(CNC(=O)NCCOCC(=O)O)CCC1
InChIInChI=1S/C11H20N2O4S/c1-18-11(3-2-4-11)8-13-10(16)12-5-6-17-7-9(14)15/h2-8H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyLJIMMBOECDWDAC-UHFFFAOYSA-N
XLogP0.67
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-[(1-methylsulfanylcyclopentyl)methylcarbamoylamino]butanoic acid
CID 114117173
1-tert-butyl-3-[(1-methylsulfanylcyclobutyl)methyl]urea
CID 107265865
1-[[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 106239344
2-[2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]ethoxy]acetic acid
CID 79463856
ethyl N-[(1-methylsulfanylcyclobutyl)methyl]carbamate
CID 107299283
2-[2-(pentylcarbamoylamino)ethoxy]acetic acid
CID 79463025
2-[2-[(1-methylcyclohexanecarbonyl)amino]ethoxy]acetic acid
CID 106826363
5-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]hexanoic acid
CID 114117016
2-[2-(2-methoxyethoxy)ethoxy]-N-[(1-methylsulfanylcyclobutyl)methyl]ethanamine
CID 114116392
2-[2-[2-(3-methylbutoxy)ethylcarbamoylamino]ethoxy]acetic acid
CID 79463945
N-[(1-methylsulfanylcyclopropyl)methyl]-2-propoxyacetamide
CID 107299396
1-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 114117430

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]ethoxy]acetic acid (CID 114117097) is 2-[2-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]ethoxy]acetic acid is CSC1(CNC(=O)NCCOCC(=O)O)CCC1.
What is the InChIKey of 2-[2-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]ethoxy]acetic acid?
The InChIKey is LJIMMBOECDWDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-18-11(3-2-4-11)8-13-10(16)12-5-6-17-7-9(14)15/h2-8H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-[2-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]ethoxy]acetic acid?
2-[2-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]ethoxy]acetic acid has a molecular weight of 276.36 g/mol, XLogP of 0.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]ethoxy]acetic acid is sourced from PubChem (CID 114117097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).