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

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Carboxylic acid Ester Secondary 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 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 6
Stereocentres: Sin SMILES atom order

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

Similar compounds

L-Norleucine, N-[(1,1-dimethylethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1)21947-32-076 % similar N-Carbobenzoxy-L-aspartic acid β-tert-butyl ester dicyclohexylamine salt (1:1)23632-70-475 % similar L-Lysine, N2,N6-bis[(1,1-dimethylethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1)15098-69-875 % similar L-Serine, N-[(1,1-dimethylethoxy)carbonyl]-O-(1,1-dimethylethyl)-, compd. with N-cyclohexylcyclohexanamine (1:1)18942-50-274 % similar 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 Nα-tert-Butoxycarbonyl-Nε-benzyloxycarbonyl-L-lysine compound with dicyclohexylamine (1:1)16948-04-261 % similar D-Lysine, N2-[(1,1-dimethylethoxy)carbonyl]-N6-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1)76477-42-461 % similar

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

Elsewhere

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