2-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclobutyl]acetic acid

C12H22N2O3S — CID 79852021

IUPAC2-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclobutyl]acetic acid
SMILESCSCC(C)CNC(=O)NC1(CC(=O)O)CCC1
InChIInChI=1S/C12H22N2O3S/c1-9(8-18-2)7-13-11(17)14-12(4-3-5-12)6-10(15)16/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyGJROMFFLDZVUNE-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.68
Rot. Bonds7

About 2-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclobutyl]acetic acid

2-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclobutyl]acetic acid (PubChem CID 79852021) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclobutyl]acetic acid
PubChem CID79852021
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclobutyl]acetic acid
SMILESCSCC(C)CNC(=O)NC1(CC(=O)O)CCC1
InChIInChI=1S/C12H22N2O3S/c1-9(8-18-2)7-13-11(17)14-12(4-3-5-12)6-10(15)16/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyGJROMFFLDZVUNE-UHFFFAOYSA-N
XLogP1.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-methylpropylcarbamoylamino)cyclohexyl]acetic acid
CID 64702378
2-[1-(2,3-dimethylbutylcarbamoylamino)cyclopentyl]acetic acid
CID 64701906
1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63959006
2-[1-(ethylcarbamoylamino)cyclobutyl]acetic acid
CID 79846518
2-[1-[2-(dimethylamino)propylcarbamoylamino]cyclohexyl]acetic acid
CID 64700507
2-[1-(2-methylsulfanylethylcarbamoylamino)cyclohexyl]acetic acid
CID 64701496
5-[(1-ethylcyclobutyl)carbamoylamino]-4-methylpentanoic acid
CID 113488992
2-[1-(2-methylprop-2-enylcarbamoylamino)cyclobutyl]acetic acid
CID 114617990
2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
CID 63957312
3-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63958793
3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]oxolane-3-carboxylic acid
CID 64894113
2-[1-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)cyclobutyl]acetic acid
CID 79851533

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclobutyl]acetic acid (CID 79852021) is 2-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclobutyl]acetic acid is CSCC(C)CNC(=O)NC1(CC(=O)O)CCC1.
What is the InChIKey of 2-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclobutyl]acetic acid?
The InChIKey is GJROMFFLDZVUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-9(8-18-2)7-13-11(17)14-12(4-3-5-12)6-10(15)16/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclobutyl]acetic acid?
2-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclobutyl]acetic acid has a molecular weight of 274.39 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclobutyl]acetic acid is sourced from PubChem (CID 79852021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).