3-amino-4,4-dimethylhexanoic acid

C8H17NO2 — CID 131229522

IUPAC3-amino-4,4-dimethylhexanoic acid
SMILESCCC(C)(C)C(N)CC(=O)O
InChIInChI=1S/C8H17NO2/c1-4-8(2,3)6(9)5-7(10)11/h6H,4-5,9H2,1-3H3,(H,10,11)
InChIKeyGBYJRJDYBUDIBH-UHFFFAOYSA-N
MW159.23 g/mol
LogP1.22
Rot. Bonds4

About 3-amino-4,4-dimethylhexanoic acid

3-amino-4,4-dimethylhexanoic acid (PubChem CID 131229522) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 3-amino-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name3-amino-4,4-dimethylhexanoic acid
PubChem CID131229522
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name3-amino-4,4-dimethylhexanoic acid
SMILESCCC(C)(C)C(N)CC(=O)O
InChIInChI=1S/C8H17NO2/c1-4-8(2,3)6(9)5-7(10)11/h6H,4-5,9H2,1-3H3,(H,10,11)
InChIKeyGBYJRJDYBUDIBH-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

3-amino-4,4-dimethylpentanoic acid;hydrochloride
CID 89306426
3-amino-5-ethyl-5-methylheptanoic acid
CID 174222346
4-amino-3,5,5-trimethylhexanoic acid
CID 116938121
(3R)-3-amino-4-ethylhexanoic acid
CID 738110
3-amino-4-ethylhexanoic acid
CID 2733734
(3S)-3-amino-4-ethylhexanoic acid
CID 738112
(3S)-3-amino-4,4,5,5,5-pentafluoropentanoic acid
CID 135081165
(3S)-3-amino-4-oxo-4-[1-(3,3,5,5-tetramethylheptan-4-yloxy)propan-2-ylamino]butanoic acid
CID 18603717
3-amino-5-fluoro-4,4-bis(fluoromethyl)pentanoic acid;hydrochloride
CID 174838740
sodium;4-amino-3,3-bis(carboxymethyl)hexanedioic acid;hydride
CID 173286235
2,5,5-trimethylheptan-4-amine
CID 115782662
(2R)-2-hydroxy-3,3-dimethylpentanamide
CID 126746768

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4-dimethylhexanoic acid?
The IUPAC name of 3-amino-4,4-dimethylhexanoic acid (CID 131229522) is 3-amino-4,4-dimethylhexanoic acid.
What is the SMILES notation for 3-amino-4,4-dimethylhexanoic acid?
The canonical SMILES for 3-amino-4,4-dimethylhexanoic acid is CCC(C)(C)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4,4-dimethylhexanoic acid?
The InChIKey is GBYJRJDYBUDIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-4-8(2,3)6(9)5-7(10)11/h6H,4-5,9H2,1-3H3,(H,10,11).
What are the key properties of 3-amino-4,4-dimethylhexanoic acid?
3-amino-4,4-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 3-amino-4,4-dimethylhexanoic acid is sourced from PubChem (CID 131229522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).