(2S)-3-{1-[(tert-butoxy)carbonyl]-1H-imidazol-4-yl}-2-{[(tert-butoxy)carbonyl]amino}propanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 152068
• Molecular Formular: C28H48N4O6
• Molecular Mass: 536.70392
• Monoisotopic Mass: 536.35738528
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1cn(cn1)C(=O)OC(C)(C)C)C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ncn(c1)C(=O)OC(C)(C)C
• 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
• InChIKey: WBGMQHNUPJENDC-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{1-[(tert-butoxy)carbonyl]-1H-imidazol-4-yl}-2-{[(tert-butoxy)carbonyl]amino}propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-[1-(tert-butoxycarbonyl)imidazol-4-yl]propanoic acid; dicha
• Synonyms: Boc-His(Boc)-OH DCHA; Nα,N(im)-di-Boc-L-histidine (dicyclohexylammonium) salt; Boc-His(Boc)-OH (dicyclohexylammonium) salt; Nα,N(im)-二叔丁氧羰基-L-组氨酸 二环己基铵盐; Boc-His(Boc)-OH 二环己基铵盐

Database IDs

• CAS Number: 31687-58-8
• EC Number: 250-764-6
• MDL Number: MFCD06804675
• Beilstein Number: 4120943
• PubChem SID: 162246213; 24849420
• PubChem CID: 16211319

CALCULATED PROPERTIES

• Acid pKa: 2.9641173
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8196892
• LogD (pH = 7.4): -1.9737141
• Log P: 0.76328003
• Molar Refractivity: 87.0658 cm^3
• Polarizability: 34.3918 Å^3
• Polar Surface Area: 119.75 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 160-165 °C (dec.)
• Optical Rotation: [α]20/D +19±1°, c = 2% in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (NT); 95+%
• Empirical Formula (Hill Notation): C16H25N3O6 · C12H23N