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

• ChemBase ID: 142564
• Molecular Formular: C23H43N5O4
• Molecular Mass: 453.61862
• Monoisotopic Mass: 453.33150488
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCN=[N+]=[N-]
• 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)14-8(9(16)17)6-4-5-7-13-15-12/h11-13H,1-10H2;8H,4-7H2,1-3H3,(H,14,18)(H,16,17)/t;8-/m.0/s1
• InChIKey: RXOKRXJIVIFRMG-WDBKTSHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-azido-2-{[(tert-butoxy)carbonyl]amino}hexanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-6-azido-2-[(tert-butoxycarbonyl)amino]hexanoic acid; dicha
• Synonyms: (S)-6-Azido-2-(Boc-amino)hexanoic acid (dicyclohexylammonium) salt; Boc-Lys(N3)-OH DCHA salt; N-Boc-6-azido-L-norleucine (dicyclohexylammonium) salt; (S)-6-叠氮-2-(Boc-氨基)己酸 二环己基铵盐; Boc-Lys(N3)-OH DCHA 盐; N-Boc-6-叠氮-L-正亮氨酸 二环己基铵盐

Database IDs

• MDL Number: MFCD12546084
• PubChem SID: 162236791
• PubChem CID: 71310764

CALCULATED PROPERTIES

• Acid pKa: 3.7986593
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.10882442
• LogD (pH = 7.4): -1.6683319
• 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: ≥98.0% (CE)
• Empirical Formula (Hill Notation): C23H43N5O4

DETAILS

Sigma Aldrich - 712647

Packaging
1, 5 g in glass bottle