3-amino-4-ethylhexanoic acid

C8H17NO2 — CID 2733734

IUPAC3-amino-4-ethylhexanoic acid
SMILESCCC(CC)C(N)CC(=O)O
InChIInChI=1S/C8H17NO2/c1-3-6(4-2)7(9)5-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)
InChIKeyHOPWNSZDCHOHRY-UHFFFAOYSA-N
MW159.23 g/mol
LogP1.22
Rot. Bonds5

About 3-amino-4-ethylhexanoic acid

3-amino-4-ethylhexanoic acid (PubChem CID 2733734) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 3-amino-4-ethylhexanoic acid.

Molecular Properties

Compound Name3-amino-4-ethylhexanoic acid
PubChem CID2733734
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name3-amino-4-ethylhexanoic acid
SMILESCCC(CC)C(N)CC(=O)O
InChIInChI=1S/C8H17NO2/c1-3-6(4-2)7(9)5-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)
InChIKeyHOPWNSZDCHOHRY-UHFFFAOYSA-N
XLogP1.22
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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

(3S)-3-amino-4-ethylhexanoic acid
CID 738112
(3R)-3-amino-4-ethylhexanoic acid
CID 738110
3-amino-5-ethyl-4-methylheptanoic acid
CID 11735605
3-amino-6-cyclopropyl-4-ethylhexanoic acid
CID 69268127
methyl (3R)-3-amino-4-ethylhexanoate
CID 104941142
3-amino-4,5-diethyl-6-methylheptanoic acid
CID 11321870
azane;3,4-diaminopentanoic acid
CID 173404371
3-(dihydroxymethyl)pentanoic acid
CID 87108659
3-amino-4-sulfanylpentanoic acid
CID 57282100
(3R,4R)-5-amino-3-ethyl-4-methylpentanoic acid
CID 163817933
3-amino-4,6,6-trimethylheptanoic acid
CID 83907086
3-amino-8-cyclopentyl-4-ethyl-6-methyloctanoic acid
CID 69267248

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-ethylhexanoic acid?
The IUPAC name of 3-amino-4-ethylhexanoic acid (CID 2733734) is 3-amino-4-ethylhexanoic acid.
What is the SMILES notation for 3-amino-4-ethylhexanoic acid?
The canonical SMILES for 3-amino-4-ethylhexanoic acid is CCC(CC)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-ethylhexanoic acid?
The InChIKey is HOPWNSZDCHOHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-3-6(4-2)7(9)5-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11).
What are the key properties of 3-amino-4-ethylhexanoic acid?
3-amino-4-ethylhexanoic acid has a molecular weight of 159.23 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-ethylhexanoic acid is sourced from PubChem (CID 2733734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).