chempirical

2-Thienylalanine

C7H9NO2SCAS 2021-58-1171.21 g/mol

Open in Covalent MOL file
H2NSOOH
Carboxylic acidPrimary amine

Properties

Molecular formula
C7H9NO2S
Molar mass
171.21 g/mol
Exact mass
171.0354 Da
Melting point
274–275 °C
logP
0.70Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 38 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
2021-58-1
SMILES
NC(Cc1cccs1)C(=O)O
InChIKey
WTOFYLAWDLQMBZ-UHFFFAOYSA-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)

Weigh it out

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

Names and synonyms

18 names · show all
  • 2-Thiophenepropanoic acid, α-amino-
  • 2-Thiophenepropionic acid, α-amino-, (±)-
  • 2-Thiophenepropanoic acid, α-amino-, (±)-
  • α-Amino-2-thiophenepropanoic acid
  • β-2-Thienyl-DL-alanine
  • DL-β-Thienylalanine
  • 2-Thiophenealanine
  • β-2-Thienylalanine
  • (±)-α-Amino-2-thiophenepropanoic acid
  • 2-Amino-3-(2-thienyl)propionic acid
  • DL-(2-Thienyl)alanine
  • NSC 754
  • DL-3-(2-Thienyl)alanine
  • 3-(2-Thienyl)alanine
  • 2-Amino-3-(thiophen-2-yl)propionic acid
  • 2-Azaniumyl-3-thiophen-2-ylpropanoate
  • 2-Amino-3-(thiophen-2-yl)propanoic acid
  • 2-Amino-3-(thiophen-2-yl)propanoicacid

Work with 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.

L-2-Thienylalanine22951-96-8Defined stereoisomer Beta-2-Thienyl-D-alanine62561-76-6Defined stereoisomer

Similar compounds

DL-Phenylalanine150-30-157 % similar Phenylalanine63-91-257 % similar D-Phenylalanine673-06-357 % similar 3-(3-Benzo(b)thienyl)alanine72120-71-952 % similar α-Amino-2-thiopheneacetic acid21124-40-351 % similar (S)-2-Thienylglycine43189-45-351 % 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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