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

• ChemBase ID: 152868
• Molecular Formular: C28H45N3O6
• Molecular Mass: 519.6734
• Monoisotopic Mass: 519.33083618
• SMILES: CC(C)(C)OC(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O=C(OCc1ccccc1)NC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O6.C12H23N/c1-16(2,3)24-15(22)18-12(13(19)20)9-17-14(21)23-10-11-7-5-4-6-8-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,22)(H,19,20);11-13H,1-10H2/t12-;/m0./s1
• InChIKey: RPWGTQRQPVPFKR-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbonyl]amino}propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-3-{[(benzyloxy)carbonyl]amino}-2-[(tert-butoxycarbonyl)amino]propanoic acid; dicha
• Synonyms: Nα-Boc-Nβ-Z-L-2,3-diaminopropionic acid (dicyclohexylammonium) salt; Boc-3-(Z-amino)-L-alanine (dicyclohexylammonium) salt; Boc-Dap(Z)-OH (dicyclohexylammonium) salt; Nα-Boc-Nβ-Z-L-2,3-二氨基丙酸 二环己基铵盐; Boc-3-(Z-氨基)-L-丙氨酸 二环己基铵盐; Boc-Dap(Z)-OH 二环己基铵盐

Database IDs

• CAS Number: 65710-58-9
• MDL Number: MFCD00236880
• Beilstein Number: 4100906
• PubChem SID: 24886969; 162247011
• PubChem CID: 2755949

CALCULATED PROPERTIES

• Acid pKa: 3.6737046
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.097997025
• LogD (pH = 7.4): -1.3936716
• Log P: 1.9222052
• Molar Refractivity: 84.2515 cm^3
• Polarizability: 33.165592 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +9.0±1°, c = 1 in methanol

Safety Information

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

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C16H22N2O6 · C12H23N

DETAILS

Sigma Aldrich - 76289

Packaging
2.5 g in poly bottle