L-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 4-(1,1-dimethylethyl) ester, compd. with N-cyclohexylcyclohexanamine (1:1)

C25H46N2O6CAS 1913-12-8470.65 g/mol

Open in Covalent MOL file
NHOONHOOOOH
Carboxylic acidEsterSecondary amine

Properties

Molecular formula
C25H46N2O6
Molar mass
470.65 g/mol
Exact mass
470.3356 Da
Melting point
145–147 °C
logP
5.14Crippen estimate
Polar surface area
117.5 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
6
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
1913-12-8
SMILES
C1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(=O)C[C@H](N=C(O)OC(C)(C)C)C(=O)O
InChIKey
OMYRDWOMNDCKEJ-QRPNPIFTSA-N
InChI
InChI=1S/C13H23NO6.C12H23N/c1-12(2,3)19-9(15)7-8(10(16)17)14-11(18)20-13(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8H,7H2,1-6H3,(H,14,18)(H,16,17);11-13H,1-10H2/t8-;/m0./s1

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Names and synonyms

2 names
  • Aspartic acid, N-carboxy-, N,4-di-tert-butyl ester, compd. with dicyclohexylamine (1:1), L-
  • Aspartic acid, N-carboxy-, N,4-di-tert-butyl ester, compd. with dicyclohexylamine

Work with L-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 4-(1,1-dimethylethyl) ester, compd. with N-cyclohexylcyclohexanamine (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.

Boc-L-aspartic acid 4-tert-butyl ester1676-90-0Free acid Dicyclohexylamine101-83-7Free base Boc-D-asp(otbu)-oh dcha200334-95-8Enantiomer 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 N-Carbobenzoxy-L-aspartic acid β-tert-butyl ester dicyclohexylamine salt (1:1)23632-70-4Salt 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 Z-D-Leu-OH.DCHA7662-58-0Salt

Similar compounds

5-(1,1-Dimethylethyl) hydrogen N-[(1,1-dimethylethoxy)carbonyl]-L-glutamate13726-84-665 % similar 5-Cyclohexyl hydrogen N-((1,1-dimethylethoxy)carbonyl)-L-glutamate73821-97-362 % similar Epsilon-tert-Butyloxycarbonyl-lysine13734-28-661 % similar 4-(1,1-Dimethylethyl) hydrogen N-[(phenylmethoxy)carbonyl]-L-aspartate5545-52-861 % similar N-tert-Butoxycarbonyl-L-aspartic acid β-benzyl ester7536-58-561 % similar N-[(1,1-Dimethylethoxy)carbonyl]-D-norleucine55674-63-060 % similar N-tert-Butoxycarbonyl-L-norleucine6404-28-060 % similar N-(tert-Butoxycarbonyl)-L-aspartic acid13726-67-559 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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