(2S)-3-phenyl-2-{[(prop-2-en-1-yloxy)carbonyl]amino}propanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 134569
• Molecular Formular: C25H38N2O4
• Molecular Mass: 430.58022
• Monoisotopic Mass: 430.28315771
• SMILES: C=CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.C=CCOC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C13H15NO4.C12H23N/c1-2-8-18-13(17)14-11(12(15)16)9-10-6-4-3-5-7-10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-7,11H,1,8-9H2,(H,14,17)(H,15,16);11-13H,1-10H2/t11-;/m0./s1
• InChIKey: BUWUDPXYWHZZKS-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-{[(prop-2-en-1-yloxy)carbonyl]amino}propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-3-phenyl-2-{[(prop-2-en-1-yloxy)carbonyl]amino}propanoic acid; dicha
• Synonyms: Alloc-L-phenylalanine (dicyclohexylammonium) salt; N-Allyloxycarbonyl-L-phenylalanine (dicyclohexylammonium) salt; Alloc-Phe-OH (dicyclohexylammonium) salt

Database IDs

• CAS Number: 110637-43-9
• MDL Number: MFCD04973097
• Beilstein Number: 4633229
• PubChem SID: 24864556; 162228845
• PubChem CID: 13968132

CALCULATED PROPERTIES

• Acid pKa: 3.9568403
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6960422
• LogD (pH = 7.4): -0.9362972
• Log P: 2.2470026
• Molar Refractivity: 65.3464 cm^3
• Polarizability: 25.418676 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C13H15NO4