chempirical

N-Benzyloxycarbonyl-L-isoleucine dicyclohexylamine salt

C26H42N2O4CAS 26699-00-3446.63 g/mol

Open in Covalent MOL file
NHNHOOOOH
Carboxylic acidSecondary amine

Properties

Molecular formula
C26H42N2O4
Molar mass
446.63 g/mol
Exact mass
446.3145 Da
logP
5.86Crippen estimate
Polar surface area
91.2 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
8
Stereocentres
S, Sin SMILES atom order

Identifiers

CAS number
26699-00-3
SMILES
C1CCC(NC2CCCCC2)CC1.CC[C@H](C)[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChIKey
QWMHUFMEYKIYPC-JGAZGGJJSA-N
InChI
InChI=1S/C14H19NO4.C12H23N/c1-3-10(2)12(13(16)17)15-14(18)19-9-11-7-5-4-6-8-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,10,12H,3,9H2,1-2H3,(H,15,18)(H,16,17);11-13H,1-10H2/t10-,12-;/m0./s1

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Names and synonyms

4 names
  • L-Isoleucine, N-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1)
  • Isoleucine, N-carboxy-, N-benzyl ester, compd. with dicyclohexylamine (1:1), L-
  • Isoleucine, N-carboxy-, N-benzyl ester, compd. with dicyclohexylamine
  • L-Isoleucine, N-carboxy-, N-benzyl ester, dicyclohexylamine salt

Work with N-Benzyloxycarbonyl-L-isoleucine dicyclohexylamine salt

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

N-[(Phenylmethoxy)carbonyl]-L-isoleucine3160-59-684 % similar L-Threonine, O-(1,1-dimethylethyl)-N-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1)16966-07-769 % similar (αS)-α-[[(Phenylmethoxy)carbonyl]amino]cyclohexaneacetic acid69901-75-367 % similar Benzyloxycarbonyl-L-valine1149-26-463 % similar N-(Benzyloxycarbonyl)-dl-valine3588-63-463 % similar Z-Thr-oh19728-63-361 % similar (2S)-2-[[(Phenylmethoxy)carbonyl]amino]butanoic acid42918-86-560 % similar N-Carbobenzoxy-L-aspartic acid β-tert-butyl ester dicyclohexylamine salt (1:1)23632-70-458 % similar

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

Same formula

N-Benzyloxycarbonyl-L-leucine dicyclohexylamine salt53363-87-4

Elsewhere

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