(S)-3-Amino-4-(3-methylphenyl)butanoic acid hydrochloride

C₁₁H₁₅NO₂CAS 270062-92-5193.25 g/mol

Open in Covalent MOL file

Carboxylic acid Primary amine

Properties

Molecular formula: C₁₁H₁₅NO₂
Molar mass: 193.25 g/mol
Exact mass: 193.1103 Da
logP: 1.34Crippen estimate
Polar surface area: 63.3 Å²
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

270062-92-5

SMILES

CC1=CC(=CC=C1)C[C@@H](CC(=O)O)N

InChIKey

SMOOMZALOMCYEF-JTQLQIEISA-N

InChI

InChI=1S/C11H15NO2/c1-8-3-2-4-9(5-8)6-10(12)7-11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m0/s1

Weigh it out

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

Names and synonyms

1 names

(3S)-3-Amino-4-(3-methylphenyl)butanoic Acid

Work with (S)-3-Amino-4-(3-methylphenyl)butanoic acid hydrochloride

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)-3-Amino-4-(3-methylphenyl)butanoic acid hydrochloride269398-82-5Salt, enantiomer

Similar compounds

β-Aminobenzenebutanoic acid15099-85-170 % similar (βS)-β-Amino-3-fluorobenzenebutanoic acid270596-50-468 % similar (S)-3-Amino-4-phenylbutyric acid hydrochloride138165-77-265 % similar (3R)-3-Amino-4-phenylbutanoic acid hydrochloride145149-50-465 % similar (R)-3-Amino-4-(p-tolyl)butanoic acid hydrochloride177839-85-964 % similar (S)-3-Amino-4-(3-chlorophenyl)butanoic acid hydrochloride270596-38-864 % similar (3-Methylphenyl)acetic acid621-36-362 % similar 3-Methylphenylalanine114926-37-360 % 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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