chempirical

Boc-(S)-3-amino-4-(3-benzothienyl)-butyric acid

C17H21NO4SCAS 270063-45-1335.42 g/mol

Open in Covalent MOL file
OONHSOOH
CarbamateCarboxylic acid

Properties

Molecular formula
C17H21NO4S
Molar mass
335.42 g/mol
Exact mass
335.1191 Da
logP
3.81Crippen estimate
Polar surface area
75.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
5
Stereocentres
Sin 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
270063-45-1
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CSC2=CC=CC=C21)CC(=O)O
InChIKey
VRUFHPBCNHYEPJ-LBPRGKRZSA-N
InChI
InChI=1S/C17H21NO4S/c1-17(2,3)22-16(21)18-12(9-15(19)20)8-11-10-23-14-7-5-4-6-13(11)14/h4-7,10,12H,8-9H2,1-3H3,(H,18,21)(H,19,20)/t12-/m0/s1

Weigh it out

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

Work with Boc-(S)-3-amino-4-(3-benzothienyl)-butyric acid

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.

Boc-(R)-3-amino-4-(3-benzothienyl)-butyric acid190190-48-8Enantiomer

Similar compounds

Boc-(S)-3-amino-4-(1-naphthyl)-butyric acid219297-09-371 % similar Boc-D-3-benzothienylalanine111082-76-969 % similar (S)-3-(Benzo[b]thiophen-3-yl)-2-((tert-butoxycarbonyl)amino)propanoic acid154902-51-969 % similar Fmoc-(R)-3-amino-4-(3-benzothienyl)-butyric acid269396-51-269 % similar Fmoc-(S)-3-amino-4-(3-benzothienyl)-butyric acid270063-46-269 % similar Boc-L-beta-homotryptophan229639-48-967 % similar (S)-3-(Boc-amino)-4-phenylbutyric acid51871-62-667 % similar Boc-(R)-3-amino-4-(2-chloro-phenyl)-butyric acid218608-93-666 % similar

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

Elsewhere

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