(2S)-4-azido-2-{[(tert-butoxy)carbonyl]amino}butanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 142723
• Molecular Formular: C21H39N5O4
• Molecular Mass: 425.56546
• Monoisotopic Mass: 425.30020475
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCN=[N+]=[N-])C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCN=[N+]=[N-]
• InChI: InChI=1S/C12H23N.C9H16N4O4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-9(2,3)17-8(16)12-6(7(14)15)4-5-11-13-10/h11-13H,1-10H2;6H,4-5H2,1-3H3,(H,12,16)(H,14,15)/t;6-/m.0/s1
• InChIKey: UCLAYMPJMDBLOX-ZCMDIHMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-azido-2-{[(tert-butoxy)carbonyl]amino}butanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-4-azido-2-[(tert-butoxycarbonyl)amino]butanoic acid; dicha
• Synonyms: (S)-4-Azido-2-(Boc-amino)butyric acid (dicyclohexylammonium) salt; N-Boc-4-azido-L-homoalanine (dicyclohexylammonium) salt; (S)-4-叠氮-2-(Boc-氨基)丁酸 二环己基铵盐; N-Boc-4-叠氮-L-高丙氨酸 二环己基铵盐

Database IDs

• CAS Number: 1217459-14-7
• MDL Number: MFCD15144822
• PubChem SID: 162236949
• PubChem CID: 71310781

CALCULATED PROPERTIES

• Acid pKa: 3.6459107
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2183143
• LogD (pH = 7.4): -2.6937275
• Log P: 0.7467803
• Molar Refractivity: 58.0719 cm^3
• Polarizability: 22.195452 Å^3
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +15.5±1.0°, c = 1 in ethanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97% (CE)
• Compostion: carbon, 57.5-61.0%; nitrogen, 16.0-16.9%
• Empirical Formula (Hill Notation): C21H39N5O4

DETAILS

Sigma Aldrich - 712620

Packaging
1 g in glass bottle