4,4-dimethyl-6-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]hexanoic acid

C13H27N3O3 — CID 65289121

IUPAC4,4-dimethyl-6-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]hexanoic acid
SMILESCNCCN(C)C(=O)NCCC(C)(C)CCC(=O)O
InChIInChI=1S/C13H27N3O3/c1-13(2,6-5-11(17)18)7-8-15-12(19)16(4)10-9-14-3/h14H,5-10H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyXHABVLFROYFSFY-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.13
Rot. Bonds9

About 4,4-dimethyl-6-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]hexanoic acid

4,4-dimethyl-6-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]hexanoic acid (PubChem CID 65289121) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is 4,4-dimethyl-6-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]hexanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-6-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]hexanoic acid
PubChem CID65289121
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Name4,4-dimethyl-6-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]hexanoic acid
SMILESCNCCN(C)C(=O)NCCC(C)(C)CCC(=O)O
InChIInChI=1S/C13H27N3O3/c1-13(2,6-5-11(17)18)7-8-15-12(19)16(4)10-9-14-3/h14H,5-10H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyXHABVLFROYFSFY-UHFFFAOYSA-N
XLogP1.13
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

6-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-4,4-dimethylhexanoic acid
CID 65289219
6-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4,4-dimethylhexanoic acid
CID 65287485
6-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]-4,4-dimethylhexanoic acid
CID 65287278
2,2-dimethyl-3-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]propanoic acid
CID 115428852
6-[[ethyl(propan-2-yl)carbamoyl]amino]-4,4-dimethylhexanoic acid
CID 65289831
6-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-4,4-dimethylhexanoic acid
CID 65287610
4,4-dimethyl-6-(propanoylamino)hexanoic acid
CID 65284298
4,4-dimethyl-6-[[3-(methylamino)-3-oxopropyl]carbamoylamino]hexanoic acid
CID 65287428
6-[[butyl(cyclopropyl)carbamoyl]amino]-4,4-dimethylhexanoic acid
CID 65287303
6-[[ethyl(2-methylpropyl)carbamoyl]amino]-4,4-dimethylhexanoic acid
CID 65290122
4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 65284445
6-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-4,4-dimethylhexanoic acid
CID 65287692

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]hexanoic acid?
The IUPAC name of 4,4-dimethyl-6-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]hexanoic acid (CID 65289121) is 4,4-dimethyl-6-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]hexanoic acid.
What is the SMILES notation for 4,4-dimethyl-6-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]hexanoic acid?
The canonical SMILES for 4,4-dimethyl-6-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]hexanoic acid is CNCCN(C)C(=O)NCCC(C)(C)CCC(=O)O.
What is the InChIKey of 4,4-dimethyl-6-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]hexanoic acid?
The InChIKey is XHABVLFROYFSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-13(2,6-5-11(17)18)7-8-15-12(19)16(4)10-9-14-3/h14H,5-10H2,1-4H3,(H,15,19)(H,17,18).
What are the key properties of 4,4-dimethyl-6-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]hexanoic acid?
4,4-dimethyl-6-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]hexanoic acid has a molecular weight of 273.38 g/mol, XLogP of 1.13, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]hexanoic acid is sourced from PubChem (CID 65289121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).