2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]hexanoic acid

C14H28N2O3 — CID 55009895

IUPAC2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)N(C)C(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C14H28N2O3/c1-7-8-9-11(12(17)18)15-13(19)16(6)10(2)14(3,4)5/h10-11H,7-9H2,1-6H3,(H,15,19)(H,17,18)
InChIKeyXPFLSMCYODXKIJ-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.71
Rot. Bonds6

About 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]hexanoic acid

2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]hexanoic acid (PubChem CID 55009895) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]hexanoic acid
PubChem CID55009895
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)N(C)C(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C14H28N2O3/c1-7-8-9-11(12(17)18)15-13(19)16(6)10(2)14(3,4)5/h10-11H,7-9H2,1-6H3,(H,15,19)(H,17,18)
InChIKeyXPFLSMCYODXKIJ-UHFFFAOYSA-N
XLogP2.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]hexanoic acid
CID 104553020
2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55009407
(2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid
CID 120615278
2-[[methyl(2-methylbutyl)carbamoyl]amino]hexanoic acid
CID 61198544
(2S)-2-(dipropylcarbamoylamino)hexanoic acid
CID 107145276
(2S)-2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 55009602
(2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]hexanoic acid
CID 120614783
2-[[butan-2-yl(ethyl)carbamoyl]amino]hexanoic acid
CID 61199662
(2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]hexanoic acid
CID 107145575
(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanoic acid
CID 107567559
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanoic acid
CID 104553016
(2R)-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]hexanedioic acid
CID 107838523

Frequently Asked Questions

What is the IUPAC name of 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]hexanoic acid?
The IUPAC name of 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]hexanoic acid (CID 55009895) is 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]hexanoic acid?
The canonical SMILES for 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]hexanoic acid is CCCCC(NC(=O)N(C)C(C)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]hexanoic acid?
The InChIKey is XPFLSMCYODXKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-7-8-9-11(12(17)18)15-13(19)16(6)10(2)14(3,4)5/h10-11H,7-9H2,1-6H3,(H,15,19)(H,17,18).
What are the key properties of 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]hexanoic acid?
2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]hexanoic acid has a molecular weight of 272.39 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]hexanoic acid is sourced from PubChem (CID 55009895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).