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

C15H21NO4CAS 51871-62-6279.34 g/mol

Open in Covalent MOL file
OONHOHO
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

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

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