4,4-dimethyl-2-[(2-methylsulfonylethylcarbamoylamino)methyl]pentanoic acid

C12H24N2O5S — CID 107474064

IUPAC4,4-dimethyl-2-[(2-methylsulfonylethylcarbamoylamino)methyl]pentanoic acid
SMILESCC(C)(C)CC(CNC(=O)NCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H24N2O5S/c1-12(2,3)7-9(10(15)16)8-14-11(17)13-5-6-20(4,18)19/h9H,5-8H2,1-4H3,(H,15,16)(H2,13,14,17)
InChIKeyIYHMVUDIJZACGJ-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.47
Rot. Bonds7

About 4,4-dimethyl-2-[(2-methylsulfonylethylcarbamoylamino)methyl]pentanoic acid

4,4-dimethyl-2-[(2-methylsulfonylethylcarbamoylamino)methyl]pentanoic acid (PubChem CID 107474064) has the molecular formula C12H24N2O5S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(2-methylsulfonylethylcarbamoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[(2-methylsulfonylethylcarbamoylamino)methyl]pentanoic acid
PubChem CID107474064
Molecular FormulaC12H24N2O5S
Molecular Weight308.40 g/mol
Exact Mass308.14
IUPAC Name4,4-dimethyl-2-[(2-methylsulfonylethylcarbamoylamino)methyl]pentanoic acid
SMILESCC(C)(C)CC(CNC(=O)NCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H24N2O5S/c1-12(2,3)7-9(10(15)16)8-14-11(17)13-5-6-20(4,18)19/h9H,5-8H2,1-4H3,(H,15,16)(H2,13,14,17)
InChIKeyIYHMVUDIJZACGJ-UHFFFAOYSA-N
XLogP0.47
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-aminoethylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107474087
2-[(2-methoxyethylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107473771
2-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 106238825
2-[[2-[ethyl(methyl)amino]ethylcarbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107474332
2-[[2-(dimethylsulfamoyl)ethylcarbamoylamino]methyl]butanoic acid
CID 106341409
4,4-dimethyl-2-[[3-(propan-2-ylamino)propanoylamino]methyl]pentanoic acid
CID 107475566
4,4-dimethyl-2-[(2-methylbutan-2-ylcarbamoylamino)methyl]pentanoic acid
CID 107473764
4,4-dimethyl-2-[(3-methylpentan-3-ylcarbamoylamino)methyl]pentanoic acid
CID 106330622
2-[(2,2-dimethylpropanoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107473759
(2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid
CID 107839386
2-[[(2-ethoxy-2-methylpropyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107474753
2-[(cyclopentylmethylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107473976

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(2-methylsulfonylethylcarbamoylamino)methyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[(2-methylsulfonylethylcarbamoylamino)methyl]pentanoic acid (CID 107474064) is 4,4-dimethyl-2-[(2-methylsulfonylethylcarbamoylamino)methyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[(2-methylsulfonylethylcarbamoylamino)methyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[(2-methylsulfonylethylcarbamoylamino)methyl]pentanoic acid is CC(C)(C)CC(CNC(=O)NCCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 4,4-dimethyl-2-[(2-methylsulfonylethylcarbamoylamino)methyl]pentanoic acid?
The InChIKey is IYHMVUDIJZACGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O5S/c1-12(2,3)7-9(10(15)16)8-14-11(17)13-5-6-20(4,18)19/h9H,5-8H2,1-4H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4,4-dimethyl-2-[(2-methylsulfonylethylcarbamoylamino)methyl]pentanoic acid?
4,4-dimethyl-2-[(2-methylsulfonylethylcarbamoylamino)methyl]pentanoic acid has a molecular weight of 308.40 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(2-methylsulfonylethylcarbamoylamino)methyl]pentanoic acid is sourced from PubChem (CID 107474064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).