(2S)-2-{[(tert-butoxy)carbonyl]amino}-5-phenylpent-4-enoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 156163
• Molecular Formular: C28H44N2O4
• Molecular Mass: 472.65996
• Monoisotopic Mass: 472.3301079
• SMILES: CC(C)(C)OC(=O)N[C@@H](C/C=C/c1ccccc1)C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OC(=O)[C@@H](NC(=O)OC(C)(C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C16H21NO4.C12H23N/c1-16(2,3)21-15(20)17-13(14(18)19)11-7-10-12-8-5-4-6-9-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-10,13H,11H2,1-3H3,(H,17,20)(H,18,19);11-13H,1-10H2/t13-;/m0./s1
• InChIKey: XFECITMZVLWAJB-ZOWNYOTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-5-phenylpent-4-enoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-5-phenylpent-4-enoic acid; dicha
• Synonyms: (S)-3-(Boc-amino)-5-phenyl-4-pentenoic acid (dicyclohexylammonium) salt; Boc-3-styryl-L-alanine (dicyclohexylammonium) salt; Boc-β-styryl-Ala-OH (dicyclohexylammonium) salt; (S)-3-(Boc-氨基)-5-苯基-4-戊烯酸 二环己基铵盐; Boc-3-苯乙烯基-L-丙氨酸 二环己基铵盐; Boc-β-styryl-Ala-OH 二环己基铵盐

Database IDs

• MDL Number: MFCD01860895
• PubChem SID: 24846442; 162250301
• PubChem CID: 16211159

CALCULATED PROPERTIES

• Acid pKa: 4.102776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7685342
• LogD (pH = 7.4): 0.082436
• Log P: 3.1796281
• Molar Refractivity: 80.3079 cm^3
• Polarizability: 30.997236 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-51/53
• Safety Statements: 61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C16H21NO4 · C12H23N