chempirical

(S)-3-(Boc-amino)-4-phenylbutyric acid

C15H21NO4CAS 51871-62-6279.34 g/mol

Open in Covalent MOL file
OONHOOH
CarbamateCarboxylic acid

Properties

Molecular formula
C15H21NO4
Molar mass
279.34 g/mol
Exact mass
279.1471 Da
logP
2.60Crippen estimate
Polar surface area
75.6 Ų
H-bond donors / acceptors
2 / 3
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
51871-62-6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)CC(=O)O
InChIKey
ACKWQHCPHJQANL-LBPRGKRZSA-N
InChI
InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-12(10-13(17)18)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1

Weigh it out

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

Work with (S)-3-(Boc-amino)-4-phenylbutyric 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.

(3R)-3-(((tert-Butoxy)carbonyl)amino)-4-phenylbutanoic acid101555-61-7Enantiomer

Similar compounds

Boc-(S)-3-amino-4-(4-pyridyl)-butyric acid219297-13-980 % similar Boc-(R)-3-amino-4-(4-methyl-phenyl)-butyric acid269398-85-880 % similar Boc-(R)-3-amino-4-(3-methyl-phenyl)-butyric acid269398-83-679 % similar Boc-(S)-3-amino-4-(4-fluoro-phenyl)-butyric acid218608-97-079 % similar Boc-(R)-3-amino-4-(4-fluoro-phenyl)-butyric acid218609-00-879 % similar Boc-(R)-3-amino-4-(4-iodo-phenyl)-butyric acid269396-71-679 % similar Boc-(S)-3-amino-4-(4-bromo-phenyl)-butyric acid270062-85-679 % similar Boc-(R)-3-amino-4-(2-naphthyl)-butyric acid219297-10-678 % similar

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

Same formula

Boc-L-homophenylalanine100564-78-1 Boc-L-2-methylphenylalanine114873-05-1 Boc-3-methyl-L-phenylalanine114873-06-2 (R)-2-((tert-Butoxycarbonyl)amino)-3-(m-tolyl)propanoic acid114873-14-2 N,N-Bis(2-hydroxyethyl)-3-methylaniline diacetate21615-36-1 N-Cbz-N-methyl-L-leucine33099-08-0 Boc-N-methyl-L-phenylalanine37553-65-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook