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

C9H17NO3CAS 181289-33-8187.24 g/mol

Open in Covalent MOL file
NH2OOOH
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

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

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

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

3-(Carbamoylmethyl)-5-methylhexanoic acid181289-15-6Stereo not defined

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 L-Beta-homoleucine hydrochloride96386-92-446 % similar Cyclopropylacetic acid5239-82-744 % 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 1-Boc-azetidine-3-ylmethanol142253-56-3 tert-Butyl (2S)-2-(hydroxymethyl)azetidine-1-carboxylate161511-85-9 tert-Butyl 2-(hydroxymethyl)azetidine-1-carboxylate174346-82-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook