L-2-Thienylalanine

C₇H₉NO₂SCAS 22951-96-8171.21 g/mol

Open in Covalent MOL file

Carboxylic acid Primary amine

Properties

Molecular formula: C₇H₉NO₂S
Molar mass: 171.21 g/mol
Exact mass: 171.0354 Da
logP: 0.70Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 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

22951-96-8

SMILES

C1=CSC(=C1)C[C@@H](C(=O)O)N

InChIKey

WTOFYLAWDLQMBZ-LURJTMIESA-N

InChI

InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1

Weigh it out

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

Names and synonyms

1 names

Beta-2-Thienyl-L-alanine

Work with L-2-Thienylalanine

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.

Beta-2-Thienyl-D-alanine62561-76-6Enantiomer 2-Thienylalanine2021-58-1Stereo not defined

Similar compounds

DL-Phenylalanine150-30-157 % similar Phenylalanine63-91-257 % similar D-Phenylalanine673-06-357 % similar (αS)-α-Aminobenzo[b]thiophene-3-propanoic acid72120-71-952 % similar α-Amino-2-thiopheneacetic acid21124-40-351 % similar L-α-(2-Thienyl)glycine43189-45-351 % similar D-Tyrosine556-02-551 % similar DL-Tyrosine556-03-651 % similar

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

Same formula

N-Phenylmethanesulfonamide1197-22-4 (R)-2-Amino-3-(thiophen-3-yl)propanoic acid152612-26-5 Ethyl 4-methylthiazole-5-carboxylate20582-55-2 4-(1-Methylethyl)-2-thiazolecarboxylic acid300831-06-5 Ethyl 2-aminothiophene-3-carboxylate31891-06-2 3-(Methylsulphonyl)aniline35216-39-8 (αS)-α-Amino-3-thiophenepropanoic acid3685-51-6

Elsewhere

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