4-amino-2,2,4-trimethylhexanoic acid

C9H19NO2 — CID 89085708

IUPAC4-amino-2,2,4-trimethylhexanoic acid
SMILESCCC(C)(N)CC(C)(C)C(=O)O
InChIInChI=1S/C9H19NO2/c1-5-9(4,10)6-8(2,3)7(11)12/h5-6,10H2,1-4H3,(H,11,12)
InChIKeyPCEACAATHZNTCX-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.61
Rot. Bonds4

About 4-amino-2,2,4-trimethylhexanoic acid

4-amino-2,2,4-trimethylhexanoic acid (PubChem CID 89085708) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 4-amino-2,2,4-trimethylhexanoic acid.

Molecular Properties

Compound Name4-amino-2,2,4-trimethylhexanoic acid
PubChem CID89085708
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name4-amino-2,2,4-trimethylhexanoic acid
SMILESCCC(C)(N)CC(C)(C)C(=O)O
InChIInChI=1S/C9H19NO2/c1-5-9(4,10)6-8(2,3)7(11)12/h5-6,10H2,1-4H3,(H,11,12)
InChIKeyPCEACAATHZNTCX-UHFFFAOYSA-N
XLogP1.61
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-hydroxy-2,2,4-trimethylhexanoic acid
CID 114495175
2,2-dimethylbutanoic acid;methane
CID 159782886
1,1,3,5-tetramethylheptane-1,3,5-tricarboxylic acid
CID 88566200
1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid
CID 58114727
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-triacontamethylnonapentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-nonacosacarboxylic acid
CID 177116159
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecamethyltritriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecacarboxylic acid
CID 159235400
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tetratetracontamethylheptaoctacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontacarboxylic acid
CID 140793312
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylic acid
CID 118067410
carbanide;2,2-dimethylbutanoic acid;vanadium
CID 58461761
carbanide;2,2-dimethylbutanoic acid;yttrium
CID 58937622
(2S)-2-amino-2-methylbutanoic acid
CID 6971276
2,2,4-trimethyl-4-(trifluoromethyl)hexanoic acid
CID 131983342

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,2,4-trimethylhexanoic acid?
The IUPAC name of 4-amino-2,2,4-trimethylhexanoic acid (CID 89085708) is 4-amino-2,2,4-trimethylhexanoic acid.
What is the SMILES notation for 4-amino-2,2,4-trimethylhexanoic acid?
The canonical SMILES for 4-amino-2,2,4-trimethylhexanoic acid is CCC(C)(N)CC(C)(C)C(=O)O.
What is the InChIKey of 4-amino-2,2,4-trimethylhexanoic acid?
The InChIKey is PCEACAATHZNTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-5-9(4,10)6-8(2,3)7(11)12/h5-6,10H2,1-4H3,(H,11,12).
What are the key properties of 4-amino-2,2,4-trimethylhexanoic acid?
4-amino-2,2,4-trimethylhexanoic acid has a molecular weight of 173.26 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,2,4-trimethylhexanoic acid is sourced from PubChem (CID 89085708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).