3-[[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]methyl]pentanoic acid

C12H24N2O5S — CID 81072041

IUPAC3-[[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)NCC(C)(C)S(C)(=O)=O)CC(=O)O
InChIInChI=1S/C12H24N2O5S/c1-5-9(6-10(15)16)7-13-11(17)14-8-12(2,3)20(4,18)19/h9H,5-8H2,1-4H3,(H,15,16)(H2,13,14,17)
InChIKeyBSFHPEGWAUPOSM-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.61
Rot. Bonds8

About 3-[[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]methyl]pentanoic acid

3-[[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]methyl]pentanoic acid (PubChem CID 81072041) has the molecular formula C12H24N2O5S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]methyl]pentanoic acid
PubChem CID81072041
Molecular FormulaC12H24N2O5S
Molecular Weight308.40 g/mol
Exact Mass308.14
IUPAC Name3-[[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)NCC(C)(C)S(C)(=O)=O)CC(=O)O
InChIInChI=1S/C12H24N2O5S/c1-5-9(6-10(15)16)7-13-11(17)14-8-12(2,3)20(4,18)19/h9H,5-8H2,1-4H3,(H,15,16)(H2,13,14,17)
InChIKeyBSFHPEGWAUPOSM-UHFFFAOYSA-N
XLogP0.61
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]pentanoic acid
CID 114167594
3-[(2-methylprop-2-enylcarbamoylamino)methyl]pentanoic acid
CID 114618121
3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]pentanoic acid
CID 81069323
3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid
CID 81069957
2-methoxy-3-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]propanoic acid
CID 106110317
3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid
CID 81072494
3-[(2-methylbut-3-yn-2-ylcarbamoylamino)methyl]pentanoic acid
CID 81069523
2-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]propanoic acid
CID 79555921
4-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]pentanoic acid
CID 79556227
(3S)-3-[(2,2-dimethylbutylcarbamoylamino)methyl]-5-methylhexanoic acid
CID 103463142
3-[[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]methyl]pentanoic acid
CID 106097804
3-[[2-(4-methylcyclohexyl)ethylcarbamoylamino]methyl]pentanoic acid
CID 81067819

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]methyl]pentanoic acid?
The IUPAC name of 3-[[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]methyl]pentanoic acid (CID 81072041) is 3-[[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]methyl]pentanoic acid is CCC(CNC(=O)NCC(C)(C)S(C)(=O)=O)CC(=O)O.
What is the InChIKey of 3-[[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]methyl]pentanoic acid?
The InChIKey is BSFHPEGWAUPOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O5S/c1-5-9(6-10(15)16)7-13-11(17)14-8-12(2,3)20(4,18)19/h9H,5-8H2,1-4H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]methyl]pentanoic acid?
3-[[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]methyl]pentanoic acid has a molecular weight of 308.40 g/mol, XLogP of 0.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 81072041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).