chempirical

N-Carbobenzoxy-L-aspartic acid β-tert-butyl ester dicyclohexylamine salt (1:1)

C28H44N2O6CAS 23632-70-4504.67 g/mol

Open in Covalent MOL file
NHOONHOOOOH
Carboxylic acidEsterSecondary amine

Properties

Molecular formula
C28H44N2O6
Molar mass
504.67 g/mol
Exact mass
504.3199 Da
logP
5.54Crippen estimate
Polar surface area
117.5 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
8
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
23632-70-4
SMILES
C1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(=O)C[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChIKey
JEGXFHMMFLKBBW-YDALLXLXSA-N
InChI
InChI=1S/C16H21NO6.C12H23N/c1-16(2,3)23-13(18)9-12(14(19)20)17-15(21)22-10-11-7-5-4-6-8-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20);11-13H,1-10H2/t12-;/m0./s1

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

Names and synonyms

4 names
  • L-Aspartic acid, N-[(phenylmethoxy)carbonyl]-, 4-(1,1-dimethylethyl) ester, compd. with N-cyclohexylcyclohexanamine (1:1)
  • Aspartic acid, N-carboxy-, N-benzyl 4-tert-butyl ester, compd. with dicyclohexylamine (1:1), L-
  • Aspartic acid, N-carboxy-, N-benzyl 4-tert-butyl ester, compd. with dicyclohexylamine
  • N-Benzyloxycarbonyl-L-aspartic acid β-tert-butyl ester, dicyclohexylamine salt

Work with N-Carbobenzoxy-L-aspartic acid β-tert-butyl ester dicyclohexylamine salt (1:1)

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

4-(1,1-Dimethylethyl) hydrogen N-[(phenylmethoxy)carbonyl]-L-aspartate5545-52-885 % similar L-Lysine, N6-[(1,1-dimethylethoxy)carbonyl]-N2-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1)2212-76-277 % similar L-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 4-(1,1-dimethylethyl) ester, compd. with N-cyclohexylcyclohexanamine (1:1)1913-12-875 % similar Nα-tert-Butoxycarbonyl-Nε-benzyloxycarbonyl-L-lysine compound with dicyclohexylamine (1:1)16948-04-275 % similar D-Lysine, N2-[(1,1-dimethylethoxy)carbonyl]-N6-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1)76477-42-475 % similar L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-3-[[(phenylmethoxy)carbonyl]amino]-, compd. with N-cyclohexylcyclohexanamine (1:1)65710-58-974 % similar 5-(1,1-Dimethylethyl) hydrogen N-[(phenylmethoxy)carbonyl]-L-glutamate3886-08-674 % similar N-tert-Butoxycarbonyl-L-aspartic acid β-benzyl ester7536-58-572 % similar

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

Elsewhere

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