(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-{[(prop-2-en-1-yloxy)carbonyl]amino}butanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 152098
• Molecular Formular: C25H45N3O6
• Molecular Mass: 483.6413
• Monoisotopic Mass: 483.33083618
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCNC(=O)OCC=C)C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.C=CCOC(=O)NCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H22N2O6.C12H23N/c1-5-8-20-11(18)14-7-6-9(10(16)17)15-12(19)21-13(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5,9H,1,6-8H2,2-4H3,(H,14,18)(H,15,19)(H,16,17);11-13H,1-10H2/t9-;/m0./s1
• InChIKey: YICPGWNKDOPUOG-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-{[(prop-2-en-1-yloxy)carbonyl]amino}butanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-{[(prop-2-en-1-yloxy)carbonyl]amino}butanoic acid; dicha
• Synonyms: Nα-Boc-Nγ-Alloc-L-2,4-diaminobutyric acid (dicyclohexylammonium) salt; Nγ-Alloc-Nα-Boc-L-2,4-diaminobutyric acid (dicyclohexylammonium) salt; Boc-Dab(Alloc)-OH (dicyclohexylammonium) salt; Nα-Boc-Nγ-Alloc-L-2,4-二氨基丁酸 二环己基铵盐; Nγ-Alloc-Nα-Boc-L-2,4-二氨基丁酸 二环己基铵盐; Boc-Dab(Alloc)-OH 二环己基铵盐

Database IDs

• CAS Number: 327156-92-3
• MDL Number: MFCD01862280
• PubChem SID: 162246243; 24887887
• PubChem CID: 16218570

CALCULATED PROPERTIES

• Acid pKa: 3.7820134
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.73062783
• LogD (pH = 7.4): -2.2816088
• Log P: 0.9889416
• Molar Refractivity: 73.667 cm^3
• Polarizability: 28.910408 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -22±2°, c = 1% in ethyl acetate

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (HPLC)
• Empirical Formula (Hill Notation): C13H22N2O6 · C12H23N

DETAILS

Sigma Aldrich - 81717

Packaging
1 g in poly bottle