chempirical

Methyl 3-amino-3-(2-thienyl)propanoate

C8H11NO2SCAS 188812-40-0185.24 g/mol

Open in Covalent MOL file
OOSH2N
EsterPrimary amine

Properties

Molecular formula
C8H11NO2S
Molar mass
185.24 g/mol
Exact mass
185.0510 Da
logP
1.31Crippen estimate
Polar surface area
52.3 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
3

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
188812-40-0
SMILES
COC(=O)CC(C1=CC=CS1)N
InChIKey
AJNFOBUKNGRRKH-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO2S/c1-11-8(10)5-6(9)7-3-2-4-12-7/h2-4,6H,5,9H2,1H3

Weigh it out

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

Work with Methyl 3-amino-3-(2-thienyl)propanoate

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

Similar compounds

(S)-3-Amino-3-phenyl propionic acid methylester hcl144494-72-456 % similar Methyl (2-thienyl)acetate19432-68-953 % similar α-Amino-2-thiopheneacetic acid21124-40-344 % similar L-α-(2-Thienyl)glycine43189-45-344 % similar Aspartic acid β-methyl ester2177-62-042 % similar (S)-3-Amino-3-phenylpropanoic acid ethyl ester hydrochloride167834-24-441 % similar Methyl 2-thiophenecarboxylate5380-42-740 % similar L-Aspartic acid β-methyl ester hydrochloride16856-13-639 % similar

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

Same formula

4-Ethylbenzenesulfonamide138-38-5 2-Amino-5-ethyl-3-thiophenecarboxylic acid methyl ester19156-63-9 (βS)-β-Amino-3-thiophenebutanoic acid270262-99-2 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 5-(2-Acetoxyethyl)-4-methylthiazole656-53-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook