(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.

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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

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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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