(βS)-β-Amino-3-thiophenebutanoic acid

C₈H₁₁NO₂SCAS 270262-99-2185.24 g/mol

Open in Covalent MOL file

Carboxylic acid Primary amine

Properties

Molecular formula: C₈H₁₁NO₂S
Molar mass: 185.24 g/mol
Exact mass: 185.0510 Da
logP: 1.09Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

270262-99-2

SMILES

N[C@H](CC(=O)O)Cc1ccsc1

InChIKey

AZWUDBISUBOQFK-ZETCQYMHSA-N

InChI

InChI=1S/C8H11NO2S/c9-7(4-8(10)11)3-6-1-2-12-5-6/h1-2,5,7H,3-4,9H2,(H,10,11)/t7-/m0/s1

Weigh it out

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

Names and synonyms

1 names

3-Thiophenebutanoic acid, β-amino-, (βS)-

Work with (βS)-β-Amino-3-thiophenebutanoic 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.

(R)-3-Amino-4-(3-thienyl)butanoic acid hydrochloride269726-91-2Salt, enantiomer

Similar compounds

β-Aminobenzenebutanoic acid15099-85-164 % similar (S)-3-Amino-4-phenylbutyric acid hydrochloride138165-77-259 % similar (3R)-3-Amino-4-phenylbutanoic acid hydrochloride145149-50-459 % similar (R)-2-Amino-3-(thiophen-3-yl)propanoic acid152612-26-559 % similar (βS)-β-Amino-4-chlorobenzenebutanoic acid270596-41-359 % similar (αS)-α-Amino-3-thiophenepropanoic acid3685-51-659 % similar Thiophene-3-acetic acid6964-21-257 % similar (R)-3-Amino-4-(p-tolyl)butanoic acid hydrochloride177839-85-955 % similar

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

Same formula

4-Ethylbenzenesulfonamide138-38-5 Methyl 3-amino-3-(2-thienyl)propanoate188812-40-0 2-Amino-5-ethyl-3-thiophenecarboxylic acid methyl ester19156-63-9 Ethyl 2-amino-4-methylthiophene-3-carboxylate43088-42-2 2-Amino-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester4651-93-8 Ethyl 2-amino-5-methylthiophene-3-carboxylate4815-32-1 N-Methyl-p-toluenesulfonamide640-61-9 4-Methyl-5-thiazoleethanol acetate656-53-1

Elsewhere

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