1-[(3-methylsulfinylbutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid

C12H22N2O4S — CID 113490762

IUPAC1-[(3-methylsulfinylbutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
SMILESCC(CCNC(=O)NCC1(C(=O)O)CCC1)S(C)=O
InChIInChI=1S/C12H22N2O4S/c1-9(19(2)18)4-7-13-11(17)14-8-12(10(15)16)5-3-6-12/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyBWZABMZMRBUZLK-UHFFFAOYSA-N
MW290.38 g/mol
LogP0.70
Rot. Bonds7

About 1-[(3-methylsulfinylbutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid

1-[(3-methylsulfinylbutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid (PubChem CID 113490762) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 1-[(3-methylsulfinylbutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylsulfinylbutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
PubChem CID113490762
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name1-[(3-methylsulfinylbutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
SMILESCC(CCNC(=O)NCC1(C(=O)O)CCC1)S(C)=O
InChIInChI=1S/C12H22N2O4S/c1-9(19(2)18)4-7-13-11(17)14-8-12(10(15)16)5-3-6-12/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyBWZABMZMRBUZLK-UHFFFAOYSA-N
XLogP0.70
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methylpentylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309359
1-[[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 106038890
1-[(4-propan-2-yloxybutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 106004382
1-[(5-methylhexylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 113312630
1-[[2-(methanesulfonamido)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311330
1-[[(1-methylcyclopentyl)methylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311432
1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436781
1-[(propan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 53397422
1-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434091
(2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid
CID 104866570
1-[(2,2-difluoroethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446992
1-[[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434048

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylsulfinylbutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(3-methylsulfinylbutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid (CID 113490762) is 1-[(3-methylsulfinylbutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-methylsulfinylbutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(3-methylsulfinylbutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid is CC(CCNC(=O)NCC1(C(=O)O)CCC1)S(C)=O.
What is the InChIKey of 1-[(3-methylsulfinylbutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is BWZABMZMRBUZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-9(19(2)18)4-7-13-11(17)14-8-12(10(15)16)5-3-6-12/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 1-[(3-methylsulfinylbutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
1-[(3-methylsulfinylbutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 290.38 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylsulfinylbutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 113490762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).