chempirical

L-Threonine, O-(1,1-dimethylethyl)-N-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1)

C28H46N2O5CAS 16966-07-7490.69 g/mol

Open in Covalent MOL file
NHONHOOOOH
Carboxylic acidEtherSecondary amine

Properties

Molecular formula
C28H46N2O5
Molar mass
490.69 g/mol
Exact mass
490.3407 Da
logP
6.02Crippen estimate
Polar surface area
100.4 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
8
Stereocentres
R, Sin SMILES atom order

Identifiers

CAS number
16966-07-7
SMILES
C1CCC(NC2CCCCC2)CC1.C[C@@H](OC(C)(C)C)[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChIKey
STGGZKHUOOUVBV-YLAFAASESA-N
InChI
InChI=1S/C16H23NO5.C12H23N/c1-11(22-16(2,3)4)13(14(18)19)17-15(20)21-10-12-8-6-5-7-9-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19);11-13H,1-10H2/t11-,13+;/m1./s1

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Names and synonyms

2 names
  • Butyric acid, 3-tert-butoxy-2-(carboxyamino)-, 2-benzyl ester, compd. with dicyclohexylamine (1:1), L-
  • Butyric acid, 3-tert-butoxy-2-(carboxyamino)-, N-benzyl ester, compd, with dicyclohexylamine (1:1)

Work with L-Threonine, O-(1,1-dimethylethyl)-N-[(phenylmethoxy)carbonyl]-, 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

N-Benzyloxycarbonyl-L-isoleucine dicyclohexylamine salt26699-00-369 % similar N-Carbobenzoxy-L-aspartic acid β-tert-butyl ester dicyclohexylamine salt (1:1)23632-70-465 % similar (αS)-α-[[(Phenylmethoxy)carbonyl]amino]cyclohexaneacetic acid69901-75-363 % similar N-Benzyloxycarbonyl-L-leucine dicyclohexylamine salt53363-87-463 % similar L-Tyrosine, O-(1,1-dimethylethyl)-N-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1)16879-90-663 % similar L-Lysine, N6-[(1,1-dimethylethoxy)carbonyl]-N2-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1)2212-76-263 % similar L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-3-[[(phenylmethoxy)carbonyl]amino]-, compd. with N-cyclohexylcyclohexanamine (1:1)65710-58-962 % similar N-tert-Butoxycarbonyl-O-benzylthreonine15260-10-361 % similar

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

Elsewhere

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