(2R)-2-[(E)-[(tert-butoxy)(hydroxy)methylidene]amino]butanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 293858
• Molecular Formular: C21H40N2O4
• Molecular Mass: 384.5533
• Monoisotopic Mass: 384.29880777
• SMILES: C1CCC(CC1)NC1CCCCC1.CC[C@H](C(=O)O)/N=C(\O)/OC(C)(C)C
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.CC[C@H](C(=O)O)/N=C(/OC(C)(C)C)\O
• InChI: InChI=1S/C12H23N.C9H17NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-6(7(11)12)10-8(13)14-9(2,3)4/h11-13H,1-10H2;6H,5H2,1-4H3,(H,10,13)(H,11,12)/t;6-/m.1/s1
• InChIKey: HOSMYZXDFVUSCV-FCXZQVPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(E)-[(tert-butoxy)(hydroxy)methylidene]amino]butanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2R)-2-[(E)-[tert-butoxy(hydroxy)methylidene]amino]butanoic acid; dicha
• Synonyms: Boc-D-Abu-OH DCHA

Database IDs

• CAS Number: 27494-47-9
• MDL Number: MFCD00235886
• PubChem SID: 180679389
• PubChem CID: 2755935

CALCULATED PROPERTIES

• Acid pKa: 3.8247242
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.41891313
• LogD (pH = 7.4): -3.8083181
• Log P: 2.222446
• Molar Refractivity: 50.6849 cm^3
• Polarizability: 19.77536 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%