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

C₅H₉ClO₂CAS 26782-74-1136.57 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₅H₉ClO₂
Molar mass: 136.57 g/mol
Exact mass: 136.0291 Da
Boiling point: 98 °C (at 16 Torr)
logP: 1.33Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

26782-74-1

SMILES

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

InChIKey

DDTJFSPKEIAZAM-BYPYZUCNSA-N

InChI

InChI=1S/C5H9ClO2/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

6 names

Butanoic acid, 2-chloro-3-methyl-, (2S)-
(S)-2-Chloro-3-methylbutyric acid
(S)-(+)-2-Chloro-3-methylbutanoic acid
Butyric acid, 2-chloro-3-methyl-, (S)-
Butanoic acid, 2-chloro-3-methyl-, (S)-
(S)-2-Chloro-3-methylbutanoic acid

Work with (2S)-2-Chloro-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

Similar compounds

2-(1-Methylethyl)propanedioic acid601-79-654 % similar 2-Chloropropionic acid598-78-752 % similar (S)-2-Hydroxy-3-methylbutanoic acid17407-55-550 % similar (±)-2-Hydroxyisovaleric acid4026-18-050 % similar (2S)-2-Bromo-3-methylbutanoic acid26782-75-248 % similar 2-Bromo-3-methylbutyric acid565-74-248 % similar D-Valine640-68-648 % similar Valine72-18-448 % similar

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

Same formula

Isopropyl chloroacetate105-48-6 5-Chloropentanoic acid1119-46-6 3-Chloro-2,2-dimethylpropanoic acid13511-38-1 1-Methylpropyl carbonochloridate17462-58-7 Methyl 4-chlorobutyrate3153-37-5 Ethyl 2-chloropropionate535-13-7 Isobutyl chloroformate543-27-1 Butyl chloroformate592-34-7

Elsewhere

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