2-(2-aminohexanoylamino)-3,3-dimethylbutanoic acid

C12H24N2O3 — CID 61161199

IUPAC2-(2-aminohexanoylamino)-3,3-dimethylbutanoic acid
SMILESCCCCC(N)C(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-5-6-7-8(13)10(15)14-9(11(16)17)12(2,3)4/h8-9H,5-7,13H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyWJGWSXXERKYZJJ-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.12
Rot. Bonds6

About 2-(2-aminohexanoylamino)-3,3-dimethylbutanoic acid

2-(2-aminohexanoylamino)-3,3-dimethylbutanoic acid (PubChem CID 61161199) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-(2-aminohexanoylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(2-aminohexanoylamino)-3,3-dimethylbutanoic acid
PubChem CID61161199
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name2-(2-aminohexanoylamino)-3,3-dimethylbutanoic acid
SMILESCCCCC(N)C(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-5-6-7-8(13)10(15)14-9(11(16)17)12(2,3)4/h8-9H,5-7,13H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyWJGWSXXERKYZJJ-UHFFFAOYSA-N
XLogP1.12
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2-aminohexanoylamino)-3-methylbutanoic acid
CID 61173844
(2S)-2-(2-aminohexanoylamino)propanoic acid
CID 51063258
2-[(2,4-diamino-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid
CID 61161394
2-amino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)hexanamide
CID 114176937
3-[[(2S)-2-aminohexanoyl]amino]-5,5-dimethylhexanoic acid
CID 107146590
(2S)-2-amino-N-(1,3-dihydroxypropan-2-yl)hexanamide
CID 107145775
2-[2-(aminomethyl)pentanoylamino]-3,3-dimethylbutanoic acid
CID 65229352
2-[[(2S)-2-aminohexanoyl]amino]-3-hydroxybutanoic acid
CID 107144699
(2R)-2-amino-N-octan-4-ylpentanamide
CID 103797903
2-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103869500
(2S)-2-amino-N-(1-hydroxybutan-2-yl)hexanamide
CID 107143870
2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid
CID 121291203

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminohexanoylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(2-aminohexanoylamino)-3,3-dimethylbutanoic acid (CID 61161199) is 2-(2-aminohexanoylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(2-aminohexanoylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(2-aminohexanoylamino)-3,3-dimethylbutanoic acid is CCCCC(N)C(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(2-aminohexanoylamino)-3,3-dimethylbutanoic acid?
The InChIKey is WJGWSXXERKYZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-5-6-7-8(13)10(15)14-9(11(16)17)12(2,3)4/h8-9H,5-7,13H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-(2-aminohexanoylamino)-3,3-dimethylbutanoic acid?
2-(2-aminohexanoylamino)-3,3-dimethylbutanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminohexanoylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61161199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).