chempirical

(αS)-α-[[(Phenylmethoxy)carbonyl]amino]cyclohexaneacetic acid

C16H21NO4CAS 69901-75-3291.35 g/mol

Open in Covalent MOL file
OOHNHOO
Carboxylic acid

Properties

Molecular formula
C16H21NO4
Molar mass
291.35 g/mol
Exact mass
291.1471 Da
logP
3.15Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
69901-75-3
SMILES
O=C(O)[C@@H](N=C(O)OCc1ccccc1)C1CCCCC1
InChIKey
CUSYTUPJAYLNFQ-AWEZNQCLSA-N
InChI
InChI=1S/C16H21NO4/c18-15(19)14(13-9-5-2-6-10-13)17-16(20)21-11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2,(H,17,20)(H,18,19)/t14-/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • Cyclohexaneacetic acid, α-[[(phenylmethoxy)carbonyl]amino]-, (αS)-
  • Cyclohexaneacetic acid, α-[[(phenylmethoxy)carbonyl]amino]-, (S)-
  • (2S)-2-Cyclohexyl-2-(phenylmethoxycarbonylamino)acetic acid
  • (S)-2-(((Benzyloxy)carbonyl)amino)-2-cyclohexylaceticacid

Work with (αS)-α-[[(Phenylmethoxy)carbonyl]amino]cyclohexaneacetic 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

Benzyloxycarbonyl-L-valine1149-26-470 % similar N-(Benzyloxycarbonyl)-dl-valine3588-63-470 % similar Z-Thr-oh19728-63-367 % similar N-Benzyloxycarbonyl-L-isoleucine dicyclohexylamine salt26699-00-367 % similar N-[(Phenylmethoxy)carbonyl]-L-isoleucine3160-59-664 % similar L-Threonine, O-(1,1-dimethylethyl)-N-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1)16966-07-763 % similar N-α-Benzyloxycarbonyl-L-lysine2212-75-163 % similar N2,N6-Bis[(phenylmethoxy)carbonyl]-L-lysine405-39-063 % similar

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

Same formula

(2S)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]-5-phenyl-4-pentenoic acid261165-04-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook