(2S)-2-Bromo-3-methylbutanoic acid

C₅H₉BrO₂CAS 26782-75-2181.03 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₅H₉BrO₂
Molar mass: 181.03 g/mol
Exact mass: 179.9786 Da
logP: 1.49Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage100% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, P501

Identifiers

CAS number

26782-75-2

SMILES

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

InChIKey

UEBARDWJXBGYEJ-BYPYZUCNSA-N

InChI

InChI=1S/C5H9BrO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)/t4-/m0/s1

Weigh it out

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

Names and synonyms

7 names

Butanoic acid, 2-bromo-3-methyl-, (2S)-
Butanoic acid, 2-bromo-3-methyl-, (S)-
Butyric acid, 2-bromo-3-methyl-, (S)-
(S)-2-Bromo-3-methylbutyric acid
(S)-2-Bromoisovaleric acid
(-)-2-Bromo-3-methylbutyric acid
(S)-2-Bromo-3-methylbutanoic acid

Work with (2S)-2-Bromo-3-methylbutanoic 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.

2-Bromo-3-methylbutyric acid565-74-2Stereo not defined

Similar compounds

2,3-Dibromosuccinic acid526-78-367 % similar Rel-(2R,3S)-2,3-Dibromobutanedioic acid608-36-667 % similar 2,3-Dibromobutanoic acid600-30-664 % similar 2-(1-Methylethyl)propanedioic acid601-79-654 % similar (R)-(+)-2-Bromopropionic acid10009-70-852 % similar (2S)-2-Bromopropanoic acid32644-15-852 % similar 2-Bromopropionic acid598-72-152 % similar (S)-2-Hydroxy-3-methylbutanoic acid17407-55-550 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl (R)-(+)-3-bromo-2-methylpropionate110556-33-7 2-(2-Bromoethyl)-1,3-dioxolane18742-02-4 5-Bromopentanoic acid2067-33-6 [3-(Bromomethyl)oxetan-3-yl]methanol22633-44-9 Methyl 2-bromo-2-methylpropanoate23426-63-3 Isopropyl bromoacetate29921-57-1 Methyl 2-bromobutanoate3196-15-4 Propyl bromoacetate35223-80-4

Elsewhere

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