(2S)-2-azido-6-{[(tert-butoxy)carbonyl]amino}hexanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 142615
• Molecular Formular: C23H43N5O4
• Molecular Mass: 453.61862
• Monoisotopic Mass: 453.33150488
• SMILES: CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)O)N=[N+]=[N-].C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.[N-]=[N+]=N[C@H](C(=O)O)CCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23N.C11H20N4O4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-11(2,3)19-10(18)13-7-5-4-6-8(9(16)17)14-15-12/h11-13H,1-10H2;8H,4-7H2,1-3H3,(H,13,18)(H,16,17)/t;8-/m.0/s1
• InChIKey: NQXUVISGWVTYSX-WDBKTSHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-azido-6-{[(tert-butoxy)carbonyl]amino}hexanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-azido-6-[(tert-butoxycarbonyl)amino]hexanoic acid; dicha
• Synonyms: (S)-2-Azido-6-(Boc-amino)caproic acid (dicyclohexylammonium) salt; N3-Lys(Boc)-OH (dicyclohexylammonium) salt; (S)-(-)-2-Azido-6-(Boc-amino)hexanoic acid (dicyclohexylammonium) salt; (S)-2-叠氮-6-(叔丁氧羰基-氨基)己酸 二环己基铵盐; N3-Lys(Boc)-OH 二环己基铵盐; (S)-(-)-2-叠氮-6-(叔丁氧羰基-氨基)己酸 二环己基铵盐

Database IDs

• CAS Number: 333366-32-8(freeacid)
• MDL Number: MFCD12546001
• Beilstein Number: 8777290
• PubChem SID: 162236841
• PubChem CID: 71310771

CALCULATED PROPERTIES

• Acid pKa: 3.5223794
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.37548304
• LogD (pH = 7.4): -1.7739145
• Log P: 1.7087116
• Molar Refractivity: 67.3175 cm^3
• Polarizability: 25.825008 Å^3
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -13.5±1.0°, c = 1% in ethanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97%; ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C11H20N4O4 · C12H23N

DETAILS

Sigma Aldrich - 690651

Packaging
1, 5 g in glass bottle