4-amino-2,2-dimethylhexanoic acid

C8H17NO2 — CID 91454797

IUPAC4-amino-2,2-dimethylhexanoic acid
SMILESCCC(N)CC(C)(C)C(=O)O
InChIInChI=1S/C8H17NO2/c1-4-6(9)5-8(2,3)7(10)11/h6H,4-5,9H2,1-3H3,(H,10,11)
InChIKeyXIXSLDRRDFGGKM-UHFFFAOYSA-N
MW159.23 g/mol
LogP1.22
Rot. Bonds4

About 4-amino-2,2-dimethylhexanoic acid

4-amino-2,2-dimethylhexanoic acid (PubChem CID 91454797) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 4-amino-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name4-amino-2,2-dimethylhexanoic acid
PubChem CID91454797
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name4-amino-2,2-dimethylhexanoic acid
SMILESCCC(N)CC(C)(C)C(=O)O
InChIInChI=1S/C8H17NO2/c1-4-6(9)5-8(2,3)7(10)11/h6H,4-5,9H2,1-3H3,(H,10,11)
InChIKeyXIXSLDRRDFGGKM-UHFFFAOYSA-N
XLogP1.22
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,4-trimethylhexanoic acid
CID 15564208
3-(2-aminobutanoylamino)-2,2-dimethylpropanoic acid
CID 115427879
4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid
CID 90345851
4-amino-2,2-dimethyl-4-(2,3,4,5,6-pentamethylphenyl)butanoic acid
CID 65298529
2,6-diaminohexanoic acid;2,2-dimethylbutanoic acid
CID 87316835
4-amino-5-(4-amino-3,5-dideuteriophenyl)-2,2-dimethylpentanoic acid
CID 154942376
3-[2-(2-aminobutyl)-6-fluorophenoxy]-2,2-dimethylpropanoic acid
CID 115958830
4-amino-2,2,4-trimethylhexanoic acid
CID 89085708
2,3-diamino-2-methylpentanoic acid
CID 174904940
2-(2-aminobutoxycarbonyl)-2-methylbutanoic acid
CID 86727916
3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79621115
2,2-dimethylbutanoic acid;methane
CID 159782886

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,2-dimethylhexanoic acid?
The IUPAC name of 4-amino-2,2-dimethylhexanoic acid (CID 91454797) is 4-amino-2,2-dimethylhexanoic acid.
What is the SMILES notation for 4-amino-2,2-dimethylhexanoic acid?
The canonical SMILES for 4-amino-2,2-dimethylhexanoic acid is CCC(N)CC(C)(C)C(=O)O.
What is the InChIKey of 4-amino-2,2-dimethylhexanoic acid?
The InChIKey is XIXSLDRRDFGGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-4-6(9)5-8(2,3)7(10)11/h6H,4-5,9H2,1-3H3,(H,10,11).
What are the key properties of 4-amino-2,2-dimethylhexanoic acid?
4-amino-2,2-dimethylhexanoic acid has a molecular weight of 159.23 g/mol, XLogP of 1.22, 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-dimethylhexanoic acid is sourced from PubChem (CID 91454797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).