(2S)-5-azido-2-{[(tert-butoxy)carbonyl]amino}pentanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 142939
• Molecular Formular: C22H41N5O4
• Molecular Mass: 439.59204
• Monoisotopic Mass: 439.31585482
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCN=[N+]=[N-])C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCCN=[N+]=[N-]
• InChI: InChI=1S/C12H23N.C10H18N4O4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-10(2,3)18-9(17)13-7(8(15)16)5-4-6-12-14-11/h11-13H,1-10H2;7H,4-6H2,1-3H3,(H,13,17)(H,15,16)/t;7-/m.0/s1
• InChIKey: VOLHOQKPWVJSOZ-ZLTKDMPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-azido-2-{[(tert-butoxy)carbonyl]amino}pentanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-5-azido-2-[(tert-butoxycarbonyl)amino]pentanoic acid; dicha
• Synonyms: (S)-5-Azido-2-(Boc-amino)pentanoic acid (dicyclohexylammonium) salt; Boc-Orn(N3)-OH DCHA salt; N-Boc-5-azido-L-norvaline (dicyclohexylammonium) salt; (S)-5-叠氮-2-(Boc-氨基)戊酸 二环己基铵盐; Boc-Orn(N3)-OH DCHA 盐; N-Boc-5-叠氮-L-正缬氨酸 二环己基铵盐

Database IDs

• PubChem SID: 162237165
• PubChem CID: 71310821

CALCULATED PROPERTIES

• Acid pKa: 3.7267041
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6229091
• LogD (pH = 7.4): -2.1444197
• Log P: 1.264143
• Molar Refractivity: 62.7165 cm^3
• Polarizability: 24.00836 Å^3
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D 17.0±1.0°, c = 1 in ethanol

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (CE)
• Empirical Formula (Hill Notation): C22H41N5O4

DETAILS

Sigma Aldrich - 712639

Packaging
1 g in glass bottle