4,4-dimethyl-6-(2,3,3-trimethylbutylcarbamoylamino)hexanoic acid

C16H32N2O3 — CID 83142689

IUPAC4,4-dimethyl-6-(2,3,3-trimethylbutylcarbamoylamino)hexanoic acid
SMILESCC(CNC(=O)NCCC(C)(C)CCC(=O)O)C(C)(C)C
InChIInChI=1S/C16H32N2O3/c1-12(15(2,3)4)11-18-14(21)17-10-9-16(5,6)8-7-13(19)20/h12H,7-11H2,1-6H3,(H,19,20)(H2,17,18,21)
InChIKeyDNGQKPHVADDDLK-UHFFFAOYSA-N
MW300.44 g/mol
LogP3.25
Rot. Bonds8

About 4,4-dimethyl-6-(2,3,3-trimethylbutylcarbamoylamino)hexanoic acid

4,4-dimethyl-6-(2,3,3-trimethylbutylcarbamoylamino)hexanoic acid (PubChem CID 83142689) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is 4,4-dimethyl-6-(2,3,3-trimethylbutylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-6-(2,3,3-trimethylbutylcarbamoylamino)hexanoic acid
PubChem CID83142689
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Name4,4-dimethyl-6-(2,3,3-trimethylbutylcarbamoylamino)hexanoic acid
SMILESCC(CNC(=O)NCCC(C)(C)CCC(=O)O)C(C)(C)C
InChIInChI=1S/C16H32N2O3/c1-12(15(2,3)4)11-18-14(21)17-10-9-16(5,6)8-7-13(19)20/h12H,7-11H2,1-6H3,(H,19,20)(H2,17,18,21)
InChIKeyDNGQKPHVADDDLK-UHFFFAOYSA-N
XLogP3.25
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
CID 83143236
4,4-dimethyl-6-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]hexanoic acid
CID 65288816
4,4-dimethyl-6-(3,4,4-trimethylpentanoylamino)hexanoic acid
CID 65284261
4,4-dimethyl-6-(propan-2-ylcarbamoylamino)hexanoic acid
CID 65284966
4,4-dimethyl-6-[[3-(methylamino)-3-oxopropyl]carbamoylamino]hexanoic acid
CID 65287428
4,4-dimethyl-6-(prop-2-ynylcarbamoylamino)hexanoic acid
CID 65285527
6-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]-4,4-dimethylhexanoic acid
CID 65287278
6-(2-cyclopropylpropanoylamino)-4,4-dimethylhexanoic acid
CID 83147001
4,4-dimethyl-6-(propan-2-yloxycarbonylamino)hexanoic acid
CID 65285506
4,4-dimethyl-6-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]hexanoic acid
CID 65290131
4,4-dimethyl-6-(propanoylamino)hexanoic acid
CID 65284298
2-[[2-(2,3,3-trimethylbutylcarbamoylamino)acetyl]amino]acetic acid
CID 83144191

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-(2,3,3-trimethylbutylcarbamoylamino)hexanoic acid?
The IUPAC name of 4,4-dimethyl-6-(2,3,3-trimethylbutylcarbamoylamino)hexanoic acid (CID 83142689) is 4,4-dimethyl-6-(2,3,3-trimethylbutylcarbamoylamino)hexanoic acid.
What is the SMILES notation for 4,4-dimethyl-6-(2,3,3-trimethylbutylcarbamoylamino)hexanoic acid?
The canonical SMILES for 4,4-dimethyl-6-(2,3,3-trimethylbutylcarbamoylamino)hexanoic acid is CC(CNC(=O)NCCC(C)(C)CCC(=O)O)C(C)(C)C.
What is the InChIKey of 4,4-dimethyl-6-(2,3,3-trimethylbutylcarbamoylamino)hexanoic acid?
The InChIKey is DNGQKPHVADDDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-12(15(2,3)4)11-18-14(21)17-10-9-16(5,6)8-7-13(19)20/h12H,7-11H2,1-6H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4,4-dimethyl-6-(2,3,3-trimethylbutylcarbamoylamino)hexanoic acid?
4,4-dimethyl-6-(2,3,3-trimethylbutylcarbamoylamino)hexanoic acid has a molecular weight of 300.44 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-(2,3,3-trimethylbutylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 83142689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).