Beta-2-Thienyl-D-alanine

C7H9NO2SCAS 62561-76-6171.21 g/mol

Open in Covalent MOL file
SOOHH2N
Carboxylic acidPrimary 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 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
3
Stereocentres
Rin SMILES atom order

Hazards

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

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Identifiers

CAS number
62561-76-6
SMILES
C1=CSC(=C1)C[C@H](C(=O)O)N
InChIKey
WTOFYLAWDLQMBZ-ZCFIWIBFSA-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-/m1/s1

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Names and synonyms

1 names
  • D-2-Thienylalanine

Work with Beta-2-Thienyl-D-alanine

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-Thienylalanine22951-96-8Enantiomer 2-Thienylalanine2021-58-1Stereo not defined

Similar compounds

DL-Phenylalanine150-30-157 % similar Phenylalanine63-91-257 % similar D-Phenylalanine673-06-357 % similar (αS)-α-Amino-3-thiophenepropanoic acid3685-51-655 % 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

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

Elsewhere

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