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

• ChemBase ID: 152849
• Molecular Formular: C25H47N3O6
• Molecular Mass: 485.65718
• Monoisotopic Mass: 485.34648624
• SMILES: CC(C)(C)OC(=O)NC[C@@H](C(=O)O)NC(=O)OC(C)(C)C.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O=C(OC(C)(C)C)NC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O6.C12H23N/c1-12(2,3)20-10(18)14-7-8(9(16)17)15-11(19)21-13(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8H,7H2,1-6H3,(H,14,18)(H,15,19)(H,16,17);11-13H,1-10H2/t8-;/m0./s1
• InChIKey: DPWKLGZKZRIVIE-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 201472-68-6
• MDL Number: MFCD00238311
• PubChem SID: 162246992; 24888580
• PubChem CID: 16218628

CALCULATED PROPERTIES

• Acid pKa: 3.9113593
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.34305665
• LogD (pH = 7.4): -1.955994
• Log P: 1.2516917
• Molar Refractivity: 73.4445 cm^3
• Polarizability: 29.161905 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C13H24N2O6 · C12H23N

DETAILS

Sigma Aldrich - 86283

Packaging
2.5 g in poly bottle