chempirical

Boc-D-3-benzothienylalanine

C16H19NO4SCAS 111082-76-9321.39 g/mol

Open in Covalent MOL file
OONHSOOH
CarbamateCarboxylic acid

Properties

Molecular formula
C16H19NO4S
Molar mass
321.39 g/mol
Exact mass
321.1035 Da
logP
3.42Crippen estimate
Polar surface area
75.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
4
Stereocentres
Rin 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
111082-76-9
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CSC2=CC=CC=C21)C(=O)O
InChIKey
MURVSBJYXHTRJQ-GFCCVEGCSA-N
InChI
InChI=1S/C16H19NO4S/c1-16(2,3)21-15(20)17-12(14(18)19)8-10-9-22-13-7-5-4-6-11(10)13/h4-7,9,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1

Weigh it out

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

Names and synonyms

1 names
  • (R)-3-(Benzo[b]thiophen-3-yl)-2-((tert-butoxycarbonyl)amino)propanoic acid

Work with Boc-D-3-benzothienylalanine

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.

(S)-3-(Benzo[b]thiophen-3-yl)-2-((tert-butoxycarbonyl)amino)propanoic acid154902-51-9Enantiomer

Similar compounds

Boc-(R)-3-amino-4-(3-benzothienyl)-butyric acid190190-48-869 % similar Boc-(S)-3-amino-4-(3-benzothienyl)-butyric acid270063-45-169 % similar (2S)-3-(2-Bromophenyl)-2-(((tert-butoxy)carbonyl)amino)propanoic acid261165-02-065 % similar Boc-2-methyl-D-phenylalanine80102-29-065 % similar Boc-2-chloro-L-phenylalanine114873-02-864 % similar (R)-2-((tert-Butoxycarbonyl)amino)-3-(2-chlorophenyl)propanoic acid80102-23-464 % similar Boc-dl-phe-oh4530-18-164 % similar Boc-D-4,4'-biphenylalanine128779-47-563 % similar

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

Elsewhere

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