(2S)-4-(tert-butoxy)-2-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 102301
• Molecular Formular: C25H46N2O6
• Molecular Mass: 470.64254
• Monoisotopic Mass: 470.3355872
• SMILES: CC(C)(C)OC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O=C(OC(C)(C)C)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO6.C12H23N/c1-12(2,3)19-9(15)7-8(10(16)17)14-11(18)20-13(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,16,17);11-13H,1-10H2/t8-;/m0./s1
• InChIKey: OMYRDWOMNDCKEJ-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(tert-butoxy)-2-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-4-(tert-butoxy)-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid; dicha
• Synonyms: Boc-L-Asp(OtBu)-OH (dicyclohexylammonium) salt; N-α-t-BOC-L-ASPARTIC ACID-β-t-BUTYL ESTER

Database IDs

• CAS Number: 1913-12-8
• EC Number: 217-626-7
• MDL Number: MFCD00038889
• PubChem SID: 162088393
• PubChem CID: 13419996

CALCULATED PROPERTIES

• Acid pKa: 3.9126775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1220502
• LogD (pH = 7.4): -1.7355676
• Log P: 1.4714279
• Molar Refractivity: 69.9804 cm^3
• Polarizability: 27.997587 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 02101056

Dicyclohexylammonium Salt