(2S)-3-azido-2-{[(tert-butoxy)carbonyl]amino}propanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 142937
• Molecular Formular: C20H37N5O4
• Molecular Mass: 411.53888
• Monoisotopic Mass: 411.28455469
• SMILES: CC(C)(C)OC(=O)N[C@@H](CN=[N+]=[N-])C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.[N-]=[N+]=NC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23N.C8H14N4O4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-8(2,3)16-7(15)11-5(6(13)14)4-10-12-9/h11-13H,1-10H2;5H,4H2,1-3H3,(H,11,15)(H,13,14)/t;5-/m.0/s1
• InChIKey: XWMUCWZQGWTAQP-ZSCHJXSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-azido-2-{[(tert-butoxy)carbonyl]amino}propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-3-azido-2-[(tert-butoxycarbonyl)amino]propanoic acid; dicha
• Synonyms: (S)-3-Azido-2-(Boc-amino)propionic acid (dicyclohexylammonium) salt; N-Boc-3-azido-L-alanine (dicyclohexylammonium) salt; Boc-3-azido-Ala-OH (dicyclohexylammonium) salt; (S)-3-叠氮-2-(Boc-氨基)丙酸 二环己基铵盐; N-Boc-3-叠氮-L-丙氨酸 二环己基铵盐; Boc-3-叠氮-Ala-OH 二环己基铵盐

Database IDs

• MDL Number: MFCD15144821
• PubChem SID: 162237163
• PubChem CID: 71310820

CALCULATED PROPERTIES

• Acid pKa: 3.542506
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3779993
• LogD (pH = 7.4): -2.7894757
• Log P: 0.6868205
• Molar Refractivity: 53.2065 cm^3
• Polarizability: 20.38702 Å^3
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +22.5±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)
• Empirical Formula (Hill Notation): C20H37N5O4

DETAILS

Sigma Aldrich - 712612

Packaging
1 g in glass bottle