chempirical

L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-3-[[(phenylmethoxy)carbonyl]amino]-, compd. with N-cyclohexylcyclohexanamine (1:1)

C28H45N3O6CAS 65710-58-9519.68 g/mol

Open in Covalent MOL file
NHOONHNHOOOHO
Carboxylic acidSecondary amine

Properties

Molecular formula
C28H45N3O6
Molar mass
519.68 g/mol
Exact mass
519.3308 Da
logP
5.54Crippen estimate
Polar surface area
133.0 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
8
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
65710-58-9
SMILES
C1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(O)=N[C@@H](CN=C(O)OCc1ccccc1)C(=O)O
InChIKey
RPWGTQRQPVPFKR-YDALLXLXSA-N
InChI
InChI=1S/C16H22N2O6.C12H23N/c1-16(2,3)24-15(22)18-12(13(19)20)9-17-14(21)23-10-11-7-5-4-6-8-11;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,18,22)(H,19,20);11-13H,1-10H2/t12-;/m0./s1

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Work with L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-3-[[(phenylmethoxy)carbonyl]amino]-, 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

Nα-tert-Butoxycarbonyl-Nε-benzyloxycarbonyl-L-lysine compound with dicyclohexylamine (1:1)16948-04-283 % similar D-Lysine, N2-[(1,1-dimethylethoxy)carbonyl]-N6-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1)76477-42-483 % similar L-Lysine, N6-[(1,1-dimethylethoxy)carbonyl]-N2-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1)2212-76-277 % similar N2-[(1,1-Dimethylethoxy)carbonyl]-N6-[(phenylmethoxy)carbonyl]-L-lysine2389-45-975 % similar N-Carbobenzoxy-L-aspartic acid β-tert-butyl ester dicyclohexylamine salt (1:1)23632-70-474 % similar N2-[(1,1-Dimethylethoxy)carbonyl]-N5-[(phenylmethoxy)carbonyl]-D-ornithine16937-92-173 % similar N6-[(1,1-Dimethylethoxy)carbonyl]-N2-[(phenylmethoxy)carbonyl]-L-lysine2389-60-869 % similar 5-(Phenylmethyl) hydrogen N-[(1,1-dimethylethoxy)carbonyl]-L-glutamate13574-13-568 % similar

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

Elsewhere

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