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

• ChemBase ID: 293099
• Molecular Formular: C22H40N2O6
• Molecular Mass: 428.5628
• Monoisotopic Mass: 428.28863701
• SMILES: O=C(O)[C@@H](NC(=O)OC(C)(C)C)CC(=O)OC.C1(NC2CCCCC2)CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.COC(=O)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23N.C10H17NO6/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-10(2,3)17-9(15)11-6(8(13)14)5-7(12)16-4/h11-13H,1-10H2;6H,5H2,1-4H3,(H,11,15)(H,13,14)/t;6-/m.0/s1
• InChIKey: VAZLUTJIPMHAQN-ZCMDIHMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methoxy-4-oxobutanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-methoxy-4-oxobutanoic acid; dicha
• Synonyms: Dicyclohexylamine (S)-2-((tert-butoxycarbonyl)amino)-4-methoxy-4-oxobutanoate

Database IDs

• CAS Number: 135941-84-3
• MDL Number: MFCD00270494
• PubChem SID: 180678630
• PubChem CID: 53229907

CALCULATED PROPERTIES

• Acid pKa: 3.7062669
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3752841
• LogD (pH = 7.4): -2.8854697
• Log P: 0.41746822
• Molar Refractivity: 56.1748 cm^3
• Polarizability: 22.54816 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%