(3R,4R)-3-(aminomethyl)-4,5-dimethylhexanoic acid

C9H19NO2 — CID 10197908

IUPAC(3R,4R)-3-(aminomethyl)-4,5-dimethylhexanoic acid
SMILESCC(C)[C@@H](C)C(CN)CC(=O)O
InChIInChI=1S/C9H19NO2/c1-6(2)7(3)8(5-10)4-9(11)12/h6-8H,4-5,10H2,1-3H3,(H,11,12)/t7-,8?/m1/s1
InChIKeyIASDTUBNBCYCJG-GVHYBUMESA-N
MW173.26 g/mol
LogP1.33
Rot. Bonds5

About (3R,4R)-3-(aminomethyl)-4,5-dimethylhexanoic acid

(3R,4R)-3-(aminomethyl)-4,5-dimethylhexanoic acid (PubChem CID 10197908) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is (3R,4R)-3-(aminomethyl)-4,5-dimethylhexanoic acid.

Molecular Properties

Compound Name(3R,4R)-3-(aminomethyl)-4,5-dimethylhexanoic acid
PubChem CID10197908
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name(3R,4R)-3-(aminomethyl)-4,5-dimethylhexanoic acid
SMILESCC(C)[C@@H](C)C(CN)CC(=O)O
InChIInChI=1S/C9H19NO2/c1-6(2)7(3)8(5-10)4-9(11)12/h6-8H,4-5,10H2,1-3H3,(H,11,12)/t7-,8?/m1/s1
InChIKeyIASDTUBNBCYCJG-GVHYBUMESA-N
XLogP1.33
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Pregabalin
CID 5486971
3-(Aminomethyl)-5-methylhexanoic acid
CID 4715169
Pregabalin, (R)-
CID 125889
(s)-3-(Ammoniomethyl)-5-methylhexanoate
CID 25271887
3-(Aminomethyl)-4-ethylhexanoic acid
CID 11195163
(3S)-3-[(1S)-1-aminoethyl]-5-methylhexanoic acid
CID 11367270
methyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride
CID 45260929
Hexanedioic acid, compd. with 2-methyl-1,5-pentanediamine (1:1)
CID 85470781
rel-(3S)-3-[(1R)-1-Aminoethyl]-5-methylhexanoic acid
CID 11816144
(3R,4S)-3-Aminomethyl-4,5-dimethyl-hexanoic acid
CID 11171257
(2S)-2-(2-aminoethyl)-4-methylpentanoic acid
CID 11252160
3-(Aminomethyl)-3-ethyl-5-methylhexanoic acid
CID 11332915

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(aminomethyl)-4,5-dimethylhexanoic acid?
The IUPAC name of (3R,4R)-3-(aminomethyl)-4,5-dimethylhexanoic acid (CID 10197908) is (3R,4R)-3-(aminomethyl)-4,5-dimethylhexanoic acid.
What is the SMILES notation for (3R,4R)-3-(aminomethyl)-4,5-dimethylhexanoic acid?
The canonical SMILES for (3R,4R)-3-(aminomethyl)-4,5-dimethylhexanoic acid is CC(C)[C@@H](C)C(CN)CC(=O)O.
What is the InChIKey of (3R,4R)-3-(aminomethyl)-4,5-dimethylhexanoic acid?
The InChIKey is IASDTUBNBCYCJG-GVHYBUMESA-N. The full InChI is InChI=1S/C9H19NO2/c1-6(2)7(3)8(5-10)4-9(11)12/h6-8H,4-5,10H2,1-3H3,(H,11,12)/t7-,8?/m1/s1.
What are the key properties of (3R,4R)-3-(aminomethyl)-4,5-dimethylhexanoic acid?
(3R,4R)-3-(aminomethyl)-4,5-dimethylhexanoic acid has a molecular weight of 173.26 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(aminomethyl)-4,5-dimethylhexanoic acid is sourced from PubChem (CID 10197908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).