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

C₉H₁₉NO₂CAS 313651-25-1173.26 g/mol

Open in Covalent MOL file

Carboxylic acid Primary amine

Properties

Molecular formula: C₉H₁₉NO₂
Molar mass: 173.26 g/mol
Exact mass: 173.1416 Da
Melting point: 163–165 °C
logP: 1.33Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 5
Stereocentres: R, Rin SMILES atom order

Identifiers

CAS number

313651-25-1

SMILES

CC(C)[C@@H](C)[C@H](CN)CC(=O)O

InChIKey

IASDTUBNBCYCJG-SFYZADRCSA-N

InChI

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

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Names and synonyms

1 names

Hexanoic acid, 3-(aminomethyl)-4,5-dimethyl-, (3R,4R)-

Work with (3R,4R)-3-(Aminomethyl)-4,5-dimethylhexanoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-(Aminomethyl)-5-methylhexanoic acid128013-69-449 % similar 3-(Aminomethyl)-5-methylhexanoic acid130912-52-649 % similar Pregabalin148553-50-849 % similar 4-Amino-3-hydroxybutanoic acid352-21-647 % similar 4-Amino-3-hydroxybutanoic acid924-49-247 % similar β-Aminobutyric acid2835-82-744 % similar (-)-3-Aminobutyric acid3775-73-344 % similar β-Aminobutyric acid541-48-044 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

L-Valine tert-butyl ester13211-31-9 1,4-Dihydroxy-2,2,6,6-tetramethylpiperidine3637-10-3 5-[Ethyl(2-hydroxyethyl)amino]-2-pentanone74509-79-8

Elsewhere

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