Boc-His(Boc)-OH dicyclohexylamine (1:1)

C28H48N4O6CAS 31687-58-8536.71 g/mol

Open in Covalent MOL file
NHOONNHNOOOOH
Carboxylic acidSecondary amine

Properties

Molecular formula
C28H48N4O6
Molar mass
536.71 g/mol
Exact mass
536.3574 Da
logP
5.63Crippen estimate
Polar surface area
135.3 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
6
Stereocentres
Sin SMILES atom order

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
31687-58-8
SMILES
C1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(=O)n1cnc(C[C@H](N=C(O)OC(C)(C)C)C(=O)O)c1
InChIKey
WBGMQHNUPJENDC-MERQFXBCSA-N
InChI
InChI=1S/C16H25N3O6.C12H23N/c1-15(2,3)24-13(22)18-11(12(20)21)7-10-8-19(9-17-10)14(23)25-16(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8-9,11H,7H2,1-6H3,(H,18,22)(H,20,21);11-13H,1-10H2/t11-;/m0./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names
  • L-Histidine, N,1-bis[(1,1-dimethylethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1)
  • Histidine, N,1-dicarboxy-, di-tert-butyl ester, compd. with dicyclohexylamine (1:1), L-

Work with Boc-His(Boc)-OH dicyclohexylamine (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-his(boc)-OH20866-46-0Free acid 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 N-Carbobenzoxy-L-aspartic acid β-tert-butyl ester dicyclohexylamine salt (1:1)23632-70-4Salt 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 Boc-N-me-phe DCHA40163-88-0Salt

Similar compounds

N-[(1,1-Dimethylethoxy)carbonyl]-1-(phenylmethyl)-L-histidine20898-44-661 % similar N-[(1,1-Dimethylethoxy)carbonyl]-1-[(4-methylphenyl)sulfonyl]-D-histidine69541-68-055 % similar Boc-D-4-thiazolylalanine134107-69-055 % similar Boc-L-phenylalanine13734-34-452 % similar N-tert-Butoxycarbonyl-D-phenylalanine18942-49-952 % similar N-[(1,1-Dimethylethoxy)carbonyl]-1-(2,4-dinitrophenyl)-L-histidine25024-53-751 % similar (αR)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-pyridinepropanoic acid98266-33-249 % similar Boc-his(Z)-oh50305-43-649 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook