(βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-naphthalenebutanoic acid

C19H23NO4CAS 219297-11-7329.40 g/mol

Open in Covalent MOL file
OONHOOH
Carboxylic acid

Properties

Molecular formula
C19H23NO4
Molar mass
329.40 g/mol
Exact mass
329.1627 Da
logP
3.95Crippen estimate
Polar surface area
79.1 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
219297-11-7
SMILES
CC(C)(C)OC(O)=N[C@H](CC(=O)O)Cc1ccc2ccccc2c1
InChIKey
RKULNBHGHIPRGC-INIZCTEOSA-N
InChI
InChI=1S/C19H23NO4/c1-19(2,3)24-18(23)20-16(12-17(21)22)11-13-8-9-14-6-4-5-7-15(14)10-13/h4-10,16H,11-12H2,1-3H3,(H,20,23)(H,21,22)/t16-/m0/s1

Weigh it out

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

Names and synonyms

2 names
  • 2-Naphthalenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βS)-
  • 2-Naphthalenebutanoic acid β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βS)-

Work with (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-naphthalenebutanoic 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.

Boc-(R)-3-amino-4-(2-naphthyl)-butyric acid219297-10-6Enantiomer

Similar compounds

(3R)-3-(((tert-Butoxy)carbonyl)amino)-4-phenylbutanoic acid101555-61-776 % similar (βR)-3,4-Dichloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269396-56-771 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-methylbenzenebutanoic acid270062-93-671 % similar (βS)-3,4-Dichloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270063-51-971 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3,4-difluorobenzenebutanoic acid270063-54-271 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-fluorobenzenebutanoic acid270596-51-571 % similar (βR)-3-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269726-83-270 % similar (βS)-3-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270065-86-670 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Sinomenine115-53-7 (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-1-naphthalenebutanoic acid190190-49-9 Boc-(S)-3-amino-4-(1-naphthyl)-butyric acid219297-09-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook