chempirical

(R)-3-(Carbamoylmethyl)-5-methylhexanoic acid

C9H17NO3CAS 181289-33-8187.24 g/mol

Open in Covalent MOL file
H2NOOOH
Carboxylic acid

Properties

Molecular formula
C9H17NO3
Molar mass
187.24 g/mol
Exact mass
187.1208 Da
logP
2.05Crippen estimate
Polar surface area
81.4 Ų
H-bond donors / acceptors
3 / 2
Rotatable bonds
6
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
181289-33-8
SMILES
CC(C)C[C@H](CC(=N)O)CC(=O)O
InChIKey
NPDKTSLVWGFPQG-SSDOTTSWSA-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)/t7-/m1/s1

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Names and synonyms

5 names
  • Hexanoic acid, 3-(2-amino-2-oxoethyl)-5-methyl-, (3R)-
  • Hexanoic acid, 3-(2-amino-2-oxoethyl)-5-methyl-, (R)-
  • (3R)-3-(2-Amino-2-oxoethyl)-5-methylhexanoic acid
  • (R)-(-)-3-(Carbamoylmethyl)-5-methylhexanoic acid
  • (R)-3-(2-Amino-2-oxoethyl)-5-methylhexanoic acid

Work with (R)-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 3-(Carbamoylmethyl)-5-methylhexanoic acid181289-15-6 (4R)-4-(1,1-Dimethylethoxy)-L-proline79775-07-8

Elsewhere

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