(2S)-2-{[(2S)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 133798
• Molecular Formular: C34H54N4O6
• Molecular Mass: 614.81576
• Monoisotopic Mass: 614.40433547
• SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)OCc1ccccc1.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.CC(C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C)C
• InChI: InChI=1S/C22H31N3O6.C12H23N/c1-14(2)12-17(21(28)29)24-19(26)18-10-7-11-25(18)20(27)15(3)23-22(30)31-13-16-8-5-4-6-9-16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-6,8-9,14-15,17-18H,7,10-13H2,1-3H3,(H,23,30)(H,24,26)(H,28,29);11-13H,1-10H2/t15-,17-,18-;/m0./s1
• InChIKey: BPZRECFZFZDXFS-OOAIBONUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2S)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-{[(2S)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid; dicha
• Synonyms: Z-Ala-Pro-Leu (dicyclohexylammonium) salt

Database IDs

• CAS Number: 108321-20-6
• MDL Number: MFCD00057890
• PubChem SID: 162228075
• PubChem CID: 56845614

CALCULATED PROPERTIES

• Acid pKa: 4.0364
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5630698
• LogD (pH = 7.4): -1.1001838
• Log P: 2.0376372
• Molar Refractivity: 112.1348 cm^3
• Polarizability: 43.973766 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C