(2S)-2-azido-5-(tert-butoxy)-5-oxopentanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 142600
• Molecular Formular: C21H38N4O4
• Molecular Mass: 410.55082
• Monoisotopic Mass: 410.28930572
• SMILES: CC(C)(C)OC(=O)CC[C@@H](C(=O)O)N=[N+]=[N-].C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.[N-]=[N+]=N[C@H](C(=O)O)CCC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23N.C9H15N3O4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-9(2,3)16-7(13)5-4-6(8(14)15)11-12-10/h11-13H,1-10H2;6H,4-5H2,1-3H3,(H,14,15)/t;6-/m.0/s1
• InChIKey: HUGJJWGCHPWKGY-ZCMDIHMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-azido-5-(tert-butoxy)-5-oxopentanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-azido-5-(tert-butoxy)-5-oxopentanoic acid; dicha
• Synonyms: (S)-2-Azidoglutaric acid 5-tert-butyl ester (dicyclohexylammonium) salt; (S)-2-Azido-pentanedioic acid 5-tert-butyl ester (dicyclohexylammonium) salt; Azido-Glu(OtBu)-OH (dicyclohexylammonium) salt; N3-Glu(OtBu)-OH (dicyclohexylammonium) salt; (S)-5-tert-Butyl hydrogen 2-azidoglutarate (dicyclohexylammonium) salt; (S)-2-叠氮-戊二酸 5-叔丁酯 二环己基铵盐; (S)-2-叠氮基戊二酸 5-叔丁酯 二环己基铵盐; Azido-Glu(OtBu)-OH 二环己基铵盐; N3-Glu(OtBu)-OH 二环己基铵盐; (S)-5-叔丁基氢 2-叠氮基戊二酸酯 二环己基铵盐

Database IDs

• CAS Number: 114519-06-1(freeacid)
• MDL Number: MFCD12546000
• Beilstein Number: 5283884
• PubChem SID: 162236827
• PubChem CID: 71310769

CALCULATED PROPERTIES

• Acid pKa: 3.7962768
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.62461936
• LogD (pH = 7.4): -2.1829162
• Log P: 1.195218
• Molar Refractivity: 54.4974 cm^3
• Polarizability: 21.026392 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-142 °C
• Optical Rotation: [α]/D +30±2°, 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: ≥98.5% (CE); 99%
• Empirical Formula (Hill Notation): C9H15N3O4 · C12H23N

DETAILS

Sigma Aldrich - 690554

Packaging
1, 5 g in glass bottle