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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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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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

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.

4-(1,1-Dimethylethyl) hydrogen N-[(phenylmethoxy)carbonyl]-L-aspartate5545-52-8Free acid Z-D-Asp(OtBu)-OH71449-08-6Free acid, enantiomer Dicyclohexylamine101-83-7Free base Dicyclohexylammonium nitrite3129-91-7Salt L-Lysine, N6-[(1,1-dimethylethoxy)carbonyl]-N2-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1)2212-76-2Salt N-Benzyloxycarbonyl-L-leucine dicyclohexylamine salt53363-87-4Salt Nα-tert-Butoxycarbonyl-Nε-benzyloxycarbonyl-L-lysine compound with dicyclohexylamine (1:1)16948-04-2Salt Boc-His(Boc)-OH dicyclohexylamine (1:1)31687-58-8Salt N-Benzyloxycarbonyl-L-isoleucine dicyclohexylamine salt26699-00-3Salt D-Lysine, N2-[(1,1-dimethylethoxy)carbonyl]-N6-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1)76477-42-4Salt L-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 4-(1,1-dimethylethyl) ester, compd. with N-cyclohexylcyclohexanamine (1:1)1913-12-8Salt Z-D-Leu-OH.DCHA7662-58-0Salt

Similar compounds

5-tert-Butyl N-((phenylmethoxy)carbonyl)-L-glutamate3886-08-674 % similar N-tert-Butoxycarbonyl-L-aspartic acid β-benzyl ester7536-58-572 % similar N6-[(1,1-Dimethylethoxy)carbonyl]-N2-[(phenylmethoxy)carbonyl]-L-lysine2389-60-869 % similar N2-[(1,1-Dimethylethoxy)carbonyl]-N6-[(phenylmethoxy)carbonyl]-L-lysine2389-45-967 % similar 4-(Phenylmethyl) hydrogen N-((phenylmethoxy)carbonyl)-L-aspartate3479-47-866 % similar 5-(Phenylmethyl) hydrogen N-[(1,1-dimethylethoxy)carbonyl]-L-glutamate13574-13-566 % similar N2-[(1,1-Dimethylethoxy)carbonyl]-N5-[(phenylmethoxy)carbonyl]-D-ornithine16937-92-165 % similar N2-[(1,1-Dimethylethoxy)carbonyl]-N5-[(phenylmethoxy)carbonyl]-L-ornithine2480-93-565 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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