chempirical

Boc-(R)-3-amino-4-(3-thienyl)-butyric acid

C13H19NO4SCAS 269726-92-3285.36 g/mol

Open in Covalent MOL file
OONHSOHO
CarbamateCarboxylic acid

Properties

Molecular formula
C13H19NO4S
Molar mass
285.36 g/mol
Exact mass
285.1035 Da
logP
2.66Crippen estimate
Polar surface area
75.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
5
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
269726-92-3
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CSC=C1)CC(=O)O
InChIKey
NMIXJPLQPAOBBV-SNVBAGLBSA-N
InChI
InChI=1S/C13H19NO4S/c1-13(2,3)18-12(17)14-10(7-11(15)16)6-9-4-5-19-8-9/h4-5,8,10H,6-7H2,1-3H3,(H,14,17)(H,15,16)/t10-/m1/s1

Weigh it out

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

Work with Boc-(R)-3-amino-4-(3-thienyl)-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

Similar compounds

(S)-3-(Boc-amino)-4-phenylbutyric acid51871-62-675 % similar Boc-(S)-3-amino-4-(4-pyridyl)-butyric acid219297-13-971 % similar Boc-(R)-3-amino-4-(4-methyl-phenyl)-butyric acid269398-85-871 % similar Boc-(S)-3-amino-4-(4-fluoro-phenyl)-butyric acid218608-97-069 % similar Boc-(R)-3-amino-4-(4-fluoro-phenyl)-butyric acid218609-00-869 % similar Boc-(R)-3-amino-4-(4-iodo-phenyl)-butyric acid269396-71-669 % similar Boc-(S)-3-amino-4-(4-bromo-phenyl)-butyric acid270062-85-669 % similar Boc-(R)-3-amino-4-(3-methyl-phenyl)-butyric acid269398-83-667 % similar

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

Same formula

Boc-(S)-3-amino-4-(2-thienyl)-butyric acid190190-47-7 Ethyl N-[[(2,4,6-trimethylphenyl)sulfonyl]oxy]ethanimidate38202-27-6 Probenecid57-66-9

Elsewhere

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