4,4-dimethyl-6-[(2-methyl-2-methylsulfonylpropanoyl)amino]hexanoic acid

C13H25NO5S — CID 65284262

IUPAC4,4-dimethyl-6-[(2-methyl-2-methylsulfonylpropanoyl)amino]hexanoic acid
SMILESCC(C)(CCNC(=O)C(C)(C)S(C)(=O)=O)CCC(=O)O
InChIInChI=1S/C13H25NO5S/c1-12(2,7-6-10(15)16)8-9-14-11(17)13(3,4)20(5,18)19/h6-9H2,1-5H3,(H,14,17)(H,15,16)
InChIKeyPAEPFHLGHRQCPH-UHFFFAOYSA-N
MW307.41 g/mol
LogP1.21
Rot. Bonds8

About 4,4-dimethyl-6-[(2-methyl-2-methylsulfonylpropanoyl)amino]hexanoic acid

4,4-dimethyl-6-[(2-methyl-2-methylsulfonylpropanoyl)amino]hexanoic acid (PubChem CID 65284262) has the molecular formula C13H25NO5S and a molecular weight of 307.41 g/mol. Its IUPAC name is 4,4-dimethyl-6-[(2-methyl-2-methylsulfonylpropanoyl)amino]hexanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-6-[(2-methyl-2-methylsulfonylpropanoyl)amino]hexanoic acid
PubChem CID65284262
Molecular FormulaC13H25NO5S
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC Name4,4-dimethyl-6-[(2-methyl-2-methylsulfonylpropanoyl)amino]hexanoic acid
SMILESCC(C)(CCNC(=O)C(C)(C)S(C)(=O)=O)CCC(=O)O
InChIInChI=1S/C13H25NO5S/c1-12(2,7-6-10(15)16)8-9-14-11(17)13(3,4)20(5,18)19/h6-9H2,1-5H3,(H,14,17)(H,15,16)
InChIKeyPAEPFHLGHRQCPH-UHFFFAOYSA-N
XLogP1.21
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4,4-dimethylhexanoic acid
CID 65286271
6-[(2-amino-2-methylbutanoyl)amino]-4,4-dimethylhexanoic acid
CID 79812253
4,4-dimethyl-6-(propanoylamino)hexanoic acid
CID 65284298
6-[[2-(tert-butylamino)acetyl]amino]-4,4-dimethylhexanoic acid
CID 79257053
4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 65284445
6-[(2-amino-2-oxoethyl)amino]-4,4-dimethylhexanoic acid
CID 65287286
N-(3-iodopropyl)-2-methyl-2-methylsulfonylpropanamide
CID 114504386
4,4-dimethyl-6-(propan-2-ylcarbamoylamino)hexanoic acid
CID 65284966
6-[(3-amino-3-methylbutanoyl)amino]-4,4-dimethylhexanoic acid
CID 65285788
4,4-dimethyl-6-[[3-(methylamino)-3-oxopropyl]carbamoylamino]hexanoic acid
CID 65287428
6-(ethylamino)-4,4-dimethylhexanoic acid
CID 65287382
6-[[ethyl(propan-2-yl)carbamoyl]amino]-4,4-dimethylhexanoic acid
CID 65289831

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-[(2-methyl-2-methylsulfonylpropanoyl)amino]hexanoic acid?
The IUPAC name of 4,4-dimethyl-6-[(2-methyl-2-methylsulfonylpropanoyl)amino]hexanoic acid (CID 65284262) is 4,4-dimethyl-6-[(2-methyl-2-methylsulfonylpropanoyl)amino]hexanoic acid.
What is the SMILES notation for 4,4-dimethyl-6-[(2-methyl-2-methylsulfonylpropanoyl)amino]hexanoic acid?
The canonical SMILES for 4,4-dimethyl-6-[(2-methyl-2-methylsulfonylpropanoyl)amino]hexanoic acid is CC(C)(CCNC(=O)C(C)(C)S(C)(=O)=O)CCC(=O)O.
What is the InChIKey of 4,4-dimethyl-6-[(2-methyl-2-methylsulfonylpropanoyl)amino]hexanoic acid?
The InChIKey is PAEPFHLGHRQCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S/c1-12(2,7-6-10(15)16)8-9-14-11(17)13(3,4)20(5,18)19/h6-9H2,1-5H3,(H,14,17)(H,15,16).
What are the key properties of 4,4-dimethyl-6-[(2-methyl-2-methylsulfonylpropanoyl)amino]hexanoic acid?
4,4-dimethyl-6-[(2-methyl-2-methylsulfonylpropanoyl)amino]hexanoic acid has a molecular weight of 307.41 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-[(2-methyl-2-methylsulfonylpropanoyl)amino]hexanoic acid is sourced from PubChem (CID 65284262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).