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

• ChemBase ID: 131615
• Molecular Formular: C27H44N2O4
• Molecular Mass: 460.64926
• Monoisotopic Mass: 460.3301079
• SMILES: CC(C)(C)OC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.CN([C@H](C(=O)O)Cc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO4.C12H23N/c1-15(2,3)20-14(19)16(4)12(13(17)18)10-11-8-6-5-7-9-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-9,12H,10H2,1-4H3,(H,17,18);11-13H,1-10H2/t12-;/m0./s1
• InChIKey: MFORGORUOHHLHW-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-3-phenylpropanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)(methyl)amino]-3-phenylpropanoic acid; dicha
• Synonyms: Boc-N-Me-Phe-OH (dicyclohexylammonium) salt; Boc-N-methyl-L-phenylalanine (dicyclohexylammonium) salt; Boc-N-Me-Phe-OH 二环己基铵盐; Boc-N-甲基-L-苯丙氨酸 二环己基铵盐

Database IDs

• CAS Number: 40163-88-0
• MDL Number: MFCD00070397
• Beilstein Number: 6310237
• PubChem SID: 24849445; 162225892
• PubChem CID: 16211321

CALCULATED PROPERTIES

• Acid pKa: 4.108786
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3880283
• LogD (pH = 7.4): -0.3000068
• Log P: 2.7933886
• Molar Refractivity: 74.886 cm^3
• Polarizability: 29.33347 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-177 °C
• Optical Rotation: [α]20/D -23.5±1°, c = 1% in methanol

Safety Information

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

Product Information

• Purity: ≥97.0% (CHN)
• Linear Formula: C6H5CH2CH(COOH)N(CH3)COOC(CH3)3 · C12H23N