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

• ChemBase ID: 152812
• Molecular Formular: C24H46N2O5
• Molecular Mass: 442.63244
• Monoisotopic Mass: 442.34067258
• SMILES: CC(C)(C)OC[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)N[C@H](C(=O)O)COC(C)(C)C
• InChI: InChI=1S/C12H23NO5.C12H23N/c1-11(2,3)17-7-8(9(14)15)13-10(16)18-12(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8H,7H2,1-6H3,(H,13,16)(H,14,15);11-13H,1-10H2/t8-;/m0./s1
• InChIKey: AIEUUHIXSUNTGV-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(tert-butoxy)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-3-(tert-butoxy)-2-[(tert-butoxycarbonyl)amino]propanoic acid; dicha
• Synonyms: Boc-O-tert-butyl-L-serine (dicyclohexylammonium) salt; Boc-Ser(tBu)-OH (dicyclohexylammonium) salt; Boc-L-Ser(tBu)-OH.DCHA; N-Boc-O-tert-butyl-L-serine dicyclohexylammonium salt; Boc-O-叔丁基-L-丝氨酸 二环己基铵盐; Boc-Ser(tBu)-OH 二环己基铵盐

Database IDs

• CAS Number: 18942-50-2
• MDL Number: MFCD00065590
• Beilstein Number: 5207271
• PubChem SID: 162246955; 24849426
• PubChem CID: 12786117

CALCULATED PROPERTIES

• Acid pKa: 4.0644355
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11583748
• LogD (pH = 7.4): -1.5573913
• Log P: 1.5635623
• Molar Refractivity: 65.4708 cm^3
• Polarizability: 26.032677 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-164 °C; 161-164°C
• Optical Rotation: [α]20/D +24.5±1.5°, c = 1% in DMF; +25 (c=1 in DMF)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (N); 98%
• Linear Formula: (CH3)3COCH2CH(COOH)NHCOOC(CH3)3 · C12H23N

DETAILS

Sigma Aldrich - 15432

Packaging
5, 25 g in poly bottle