L-Beta-homoisoleucine hydrochloride

C₇H₁₆ClNO₂CAS 219310-10-8181.66 g/mol

Open in Covalent MOL file

Carboxylic acid Primary amine

Properties

Molecular formula: C₇H₁₆ClNO₂
Molar mass: 181.66 g/mol
Exact mass: 181.0870 Da
logP: 1.26Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 4
Stereocentres: S, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

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

Identifiers

CAS number

219310-10-8

SMILES

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

InChIKey

RWKVKXFASXUCRV-RIHPBJNCSA-N

InChI

InChI=1S/C7H15NO2.ClH/c1-3-5(2)6(8)4-7(9)10;/h5-6H,3-4,8H2,1-2H3,(H,9,10);1H/t5-,6+;/m0./s1

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Names and synonyms

1 names

(3R,4S)-3-Amino-4-methylhexanoic acid hydrochloride

Work with L-Beta-homoisoleucine hydrochloride

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

(2S,3S)-2-Amino-3-methylpentan-1-ol hydrochloride133736-94-456 % similar L-Beta-homoalanine hydrochloride58610-41-656 % similar 3-Methylpentanoic acid105-43-150 % similar (S)-3-Methyl-pentanoic acid1730-92-350 % similar 3-Amino-3-cyclopropylpropanoic acid331633-72-850 % similar H-Ile-nh2 hcl10466-56-547 % similar (2S,3S)-2-Amino-3-methyl-1-pentanol24629-25-247 % similar β-Aminobutyric acid2835-82-747 % similar

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

Same formula

tert-Butyl alaninate hydrochloride13404-22-3 (S)-Valine ethyl ester hydrochloride17609-47-1 Methyl isoleucinate hydrochloride18598-74-8 (±)-Valine ethyl ester hydrochloride23358-42-1 N-Me-val-ome hcl3339-44-4 L-Norvaline, ethyl ester, hydrochloride (1:1)40918-51-2 Sarcosine t-butyl ester hydrochloride5616-81-9 D-Leucine methyl ester hydrochloride5845-53-4

Elsewhere

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