methyl (2S)-1-[(2S)-2-azaniumyl-6-{[(benzyloxy)carbonyl]amino}hexanoyl]pyrrolidine-2-carboxylate trifluoroacetate

• ChemBase ID: 161653
• Molecular Formular: C22H30F3N3O7
• Molecular Mass: 505.4847096
• Monoisotopic Mass: 505.20358498
• SMILES: [NH3+][C@H](C(=O)N1[C@@H](CCC1)C(=O)OC)CCCCNC(=O)OCc1ccccc1.C(=O)([O-])C(F)(F)F
• Canonical SMILES: [O-]C(=O)C(F)(F)F.COC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)[NH3+]
• InChI: InChI=1S/C20H29N3O5.C2HF3O2/c1-27-19(25)17-11-7-13-23(17)18(24)16(21)10-5-6-12-22-20(26)28-14-15-8-3-2-4-9-15;3-2(4,5)1(6)7/h2-4,8-9,16-17H,5-7,10-14,21H2,1H3,(H,22,26);(H,6,7)/t16-,17-;/m0./s1
• InChIKey: QLJKXVRIDFDQFV-QJHJCNPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-[(2S)-2-azaniumyl-6-{[(benzyloxy)carbonyl]amino}hexanoyl]pyrrolidine-2-carboxylate trifluoroacetate
• IUPAC Traditional name: methyl (2S)-1-[(2S)-2-ammonio-6-{[(benzyloxy)carbonyl]amino}hexanoyl]pyrrolidine-2-carboxylate trifluoroacetate
• Synonyms: N-(Phenylmethoxy)carbonyl-L-lysyl]-L-proline Methyl Ester Trifluoroacetic Acid Salt; N-Benzyloxycarbonyl-L-lysyl]-L-proline Methyl Ester Trifluoroacetic Acid Salt

Database IDs

• CAS Number: 108456-08-2
• PubChem SID: 162255788
• PubChem CID: 71313862

CALCULATED PROPERTIES

• Acid pKa: 15.531199
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3450558
• LogD (pH = 7.4): 0.26777816
• Log P: 1.3340394
• Molar Refractivity: 114.5379 cm^3
• Polarizability: 40.762108 Å^3
• Polar Surface Area: 112.58 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Amber Oil

DETAILS

Toronto Research Chemicals - B285720

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