chempirical

(βS)-4-(1,1-Dimethylethoxy)-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid

C29H31NO5CAS 219967-69-8473.57 g/mol

Open in Covalent MOL file
OOHONHOO
Carboxylic acidEther

Properties

Molecular formula
C29H31NO5
Molar mass
473.57 g/mol
Exact mass
473.2202 Da
Melting point
105–110 °C
logP
5.99Crippen estimate
Polar surface area
88.3 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
8
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
219967-69-8
SMILES
CC(C)(C)Oc1ccc(C[C@@H](CC(=O)O)N=C(O)OCC2c3ccccc3-c3ccccc32)cc1
InChIKey
PAFSELQEYJTCCG-FQEVSTJZSA-N
InChI
InChI=1S/C29H31NO5/c1-29(2,3)35-21-14-12-19(13-15-21)16-20(17-27(31)32)30-28(33)34-18-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,20,26H,16-18H2,1-3H3,(H,30,33)(H,31,32)/t20-/m0/s1

Weigh it out

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

Names and synonyms

2 names
  • Benzenebutanoic acid, 4-(1,1-dimethylethoxy)-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (βS)-
  • (3S)-3-(9H-Fluoren-9-ylmethoxycarbonylamino)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid

Work with (βS)-4-(1,1-Dimethylethoxy)-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic 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

Similar compounds

(βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid209252-16-477 % similar (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-methylbenzenebutanoic acid270062-97-076 % similar (βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-iodobenzenebutanoic acid269396-73-873 % similar (βS)-4-Bromo-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid270062-86-773 % similar (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-iodobenzenebutanoic acid270065-72-073 % similar (3R)-4-(1,1-Dimethylethoxy)-3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]butanoic acid203854-51-773 % similar Fmoc-L-tyr(tbu)-oh71989-38-373 % similar (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-nitrobenzenebutanoic acid270062-88-968 % similar

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

Same formula

N-Alpha-(9-Fluorenylmethyloxycarbonyl)-N-alpha-methyl-O-t-butyl-L-tyrosine133373-24-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook