(S)-3-Amino-4-(3-benzothienyl)butanoic acid hydrochloride

C₁₂H₁₄ClNO₂SCAS 270063-44-0271.76 g/mol

Open in Covalent MOL file

Carboxylic acid Primary amine

Properties

Molecular formula: C₁₂H₁₄ClNO₂S
Molar mass: 271.76 g/mol
Exact mass: 271.0434 Da
logP: 2.67Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

270063-44-0

SMILES

C1=CC=C2C(=C1)C(=CS2)C[C@@H](CC(=O)O)N.Cl

InChIKey

WBZKGWWYBOKXAS-FVGYRXGTSA-N

InChI

InChI=1S/C12H13NO2S.ClH/c13-9(6-12(14)15)5-8-7-16-11-4-2-1-3-10(8)11;/h1-4,7,9H,5-6,13H2,(H,14,15);1H/t9-;/m0./s1

Weigh it out

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

Work with (S)-3-Amino-4-(3-benzothienyl)butanoic acid 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

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.

(R)-3-Amino-4-(3-benzothienyl)butanoic acid hydrochloride269398-95-0Enantiomer

Similar compounds

(S)-3-Amino-4-(1-naphthyl)butanoic acid hydrochloride270063-00-865 % similar L-Beta-homotryptophan hydrochloride192003-01-360 % similar Benzo[b]thiophene-3-acetic acid1131-09-559 % similar (βR)-β-Amino-1-naphthalenebutanoic acid269398-88-159 % similar (S)-3-Amino-4-(2-fluorophenyl)butanoic acid hydrochloride246876-92-658 % similar (R)-3-Amino-4-(2-chlorophenyl)butanoic acid hydrochloride268734-28-758 % similar (αS)-α-Aminobenzo[b]thiophene-3-propanoic acid72120-71-958 % similar (S)-3-Amino-4-phenylbutyric acid hydrochloride138165-77-258 % similar

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

Elsewhere

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