chempirical

(S)-4-Amino-3-P-tolylbutanoic acid

C11H15NO2CAS 67112-57-6193.25 g/mol

Open in Covalent MOL file
OOHNH2
Carboxylic acidPrimary amine

Properties

Molecular formula
C11H15NO2
Molar mass
193.25 g/mol
Exact mass
193.1103 Da
logP
1.51Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4
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
67112-57-6
SMILES
CC1=CC=C(C=C1)[C@H](CC(=O)O)CN
InChIKey
MSZRPURXKHMSFF-SNVBAGLBSA-N
InChI
InChI=1S/C11H15NO2/c1-8-2-4-9(5-3-8)10(7-12)6-11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m1/s1

Weigh it out

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

Work with (S)-4-Amino-3-P-tolylbutanoic 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.

(R)-4-Amino-3-P-tolylbutanoic acid67112-56-5Enantiomer

Similar compounds

Phenibut1078-21-369 % similar (R)-4-Amino-3-phenylbutanoic acid35568-36-669 % similar (S)-4-Amino-3-phenylbutanoic acid62596-63-869 % similar Baclofen1134-47-068 % similar (S)-Baclofen66514-99-668 % similar (-)-Baclofen69308-37-868 % similar (R)-4-Amino-3-(4-fluorophenyl)butanoic acid741217-33-468 % similar (S)-4-Amino-3-(4-fluorophenyl)butanoic acid747371-90-068 % similar

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

Same formula

Ethyl 4-(dimethylamino)benzoate10287-53-3 β-Amino-4-ethylbenzenepropanoic acid117391-52-3 (3R,4R)-(-)-1-Benzyl-3,4-pyrrolidindiol163439-82-5 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline1745-07-9 4-(Diethylamino)-2-hydroxybenzaldehyde17754-90-4 tert-Butyl 4-aminobenzoate18144-47-3 N,N-Diethyl-2-hydroxybenzamide19311-91-2 1-Methylethyl 3-amino-4-methylbenzoate21447-47-2

Elsewhere

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