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Home> Encyclopedia >Pharmaceutical Intermediates>Organic Intermediate>Chemical Auxiliary Agent
Z-LYS(BOC)-OH DCHA structure
Z-LYS(BOC)-OH DCHA structure

Z-LYS(BOC)-OH DCHA

Iupac Name:N-cyclohexylcyclohexanamine;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CAS No.: 2212-76-2
Molecular Weight:561.764
Modify Date.: 2022-11-29 09:20
Introduction:

White crystals

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1. Names and Identifiers
1.1 Name
Z-LYS(BOC)-OH DCHA
1.2 Synonyms

L-Lysine, N6-[(1,1-dimethylethoxy)carbonyl]-N2-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1) Lysine, N2,N6-dicarboxy-, N2-benzyl N6-tert-butyl ester, compd. with dicyclohexylamine Lysine, N2,N6-dicarboxy-, N2-benzyl N6-tert-butyl ester, compd. with dicyclohexylamine (1:1), L- N-[(Benzyloxy)carbonyl]-N'-(tert-butoxycarbonyl)-L-lysine dicyclohexylamine (1:1) Z-Lys(Boc)-OH dicyclohexylamine salt

1.3 CAS No.
2212-76-2
1.4 CID
6451374
1.5 EINECS(EC#)
218-663-1
1.6 Molecular Formula
C31H51N3O6 (isomer)
1.7 Inchi
InChI=1S/C19H28N2O6.C12H23N/c1-19(2,3)27-17(24)20-12-8-7-11-15(16(22)23)21-18(25)26-13-14-9-5-4-6-10-14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23);11-13H,1-10H2/t15-;/m0./s1
1.8 InChkey
VTDLJMATIHSOTR-RSAXXLAASA-N
1.9 Canonical Smiles
CC(C)(C)OC(=O)NCCCCC(C(=O)O)NC(=O)OCC1=CC=CC=C1.C1CCC(CC1)NC2CCCCC2
1.10 Isomers Smiles
CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1.C1CCC(CC1)NC2CCCCC2
2. Properties
2.1 Melting point
154-156 °C
2.1 Boiling point
587 °C at 760 mmHg
2.1 Flash Point
308.8 °C
2.1 Precise Quality
561.37800
2.1 PSA
125.99000
2.1 logP
7.47510
2.1 Appearance
white powder
2.2 Chemical Properties
White crystals Z-LYS(BOC)-OH DCHASupplier
2.3 StorageTemp
2-8°C
3. Safety and Handling
3.1 RIDADR
NONH for all modes of transport
3.1 WGK Germany
3
3.1 Specification

The IUPAC name of Z-Lys(Boc)-OH DCHA is N-cyclohexylcyclohexanamine; (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid . With the CAS registry number 2212-76-2, it is also named as N2-((Benzyloxy)carbonyl)-N6-(tert-butoxycarbonyl)-L-lysine, compound with dicyclohexylamine (1:1) ; (2S)-2-{[(Benzyloxy)carbonyl]amino}-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexanoic acid - N-cyclohexylcyclohexanamine (1:1) ; L-lysine, N~6~-[(1,1-dimethylethoxy)carbonyl]-N~2~-[(phenylmethoxy)carbonyl]-, compd. with N-cyclohexylcyclohexanamine (1:1) .

The Z-Lys(Boc)-OH DCHA is white crystals which should be stored at the temperature of 2-8°C. It can be used as pharmaceutical intermediates. The product's categories are Z-amino acids and derivatives.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.14 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 1.18 ; (4)ACD/LogD (pH 7.4): -0.36 ; (5)ACD/BCF (pH 5.5): 1.57 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 13.34 ; (8)ACD/KOC (pH 7.4): 1 ; (9)#H bond acceptors: 8 ; (10)#H bond donors: 3 ; (11)#Freely Rotating Bonds: 12 ; (12)Enthalpy of Vaporization: 92.2 kJ/mol ; (13)Vapour Pressure: 1.26E-14 mmHg at 25°C ; (14)Rotatable Bond Count: 14 ; (15)Tautomer Count: 4 ; (16)Exact Mass: 561.377786 ; (17)MonoIsotopic Mass: 561.377786 ; (18)Topological Polar Surface Area: 126 ; (19)Heavy Atom Count: 40 ; (20)Complexity: 599.

People can use the following data to convert to the molecule structure. SMILES: O=C(OC(C)(C)C)NCCCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1.N(C1CCCCC1)C2CCCCC2; InChI: InChI=1/C19H28N2O6.C12H23N/c1-19(2,3)27-17(24)20-12-8-7-11-15(16(22)23)21-18(25)26-13-14-9-5-4-6-10-14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23);11-13H,1-10H2/t15-;/m0./s1.

The Z-Lys(Boc)-OH DCHA has many suppliers, such as  GL Biochem (Shanghai) Ltd., Chengdu Chengnuo New-Tech Co., Ltd., Shanghai Xianchong Chemical Co., Ltd., Sichuan Emei Ronggao Biochemicals Co., Ltd., Sichuan Sangao Biochemical Co., Ltd. and Sinfachem Limited.

4. Computational chemical data
  • Molecular Weight: 561.764g/mol
  • Molecular Formula: C31H51N3O6
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 561.37778636
  • Monoisotopic Mass: 561.37778636
  • Complexity: 599
  • Rotatable Bond Count: 14
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 126
  • Heavy Atom Count: 40
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
  • CACTVS Substructure Key Fingerprint: AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABAAAAHgAQCAAADGzhmAYyCILABgCIAiDSGAACAAAgAAAIiIGICIkKJjKAsTiMcAAk1gGYqAeYyCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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