3-(Carbamoylmethyl)-5-methylhexanoic acid

C₉H₁₇NO₃CAS 181289-15-6187.24 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₉H₁₇NO₃
Molar mass: 187.24 g/mol
Exact mass: 187.1208 Da
Melting point: 108–110 °C
logP: 2.05Crippen estimate
Polar surface area: 81.4 Å²
H-bond donors / acceptors: 3 / 2
Rotatable bonds: 6

Identifiers

CAS number

181289-15-6

SMILES

CC(C)CC(CC(=N)O)CC(=O)O

InChIKey

NPDKTSLVWGFPQG-UHFFFAOYSA-N

InChI

InChI=1S/C9H17NO3/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

Hexanoic acid, 3-(2-amino-2-oxoethyl)-5-methyl-
3-(2-Amino-2-oxoethyl)-5-methylhexanoic acid

Work with 3-(Carbamoylmethyl)-5-methylhexanoic 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-Isobutylglutaric acid75143-89-476 % similar 3-(Aminomethyl)-5-methylhexanoic acid128013-69-460 % similar 3-(Aminomethyl)-5-methylhexanoic acid130912-52-660 % similar Pregabalin148553-50-860 % similar 3-Methylbutanoic acid503-74-252 % similar Isovaleramide541-46-852 % similar 3-Methylglutaric acid626-51-742 % similar Dihydro-4-(2-methylpropyl)-2H-pyran-2,6(3H)-dione185815-59-242 % similar

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

Same formula

(S)-3-Hydroxypyrrolidine-1-carboxylic acid tert-butyl ester101469-92-5 3-Hydroxypyrrolidine-1-carboxylic acid tert-butyl ester103057-44-9 tert-Butyl N-(1-(hydroxymethyl)cyclopropyl)carbamate107017-73-2 tert-Butyl (3R)-3-hydroxypyrrolidine-1-carboxylate109431-87-0 3-Hydroxy-3-methyl-azetidine-1-carboxylic acid tert-butyl ester1104083-23-9 (R)-3-(Carbamoylmethyl)-5-methylhexanoic acid181289-33-8 (4R)-4-(1,1-Dimethylethoxy)-L-proline79775-07-8

Elsewhere

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