benzyl 1-[(2S)-2-{[(benzyloxy)carbonyl]amino}-6-(trifluoroacetamido)hexanoyl]pyrrolidine-2-carboxylate

• ChemBase ID: 297262
• Molecular Formular: C28H32F3N3O6
• Molecular Mass: 563.5653896
• Monoisotopic Mass: 563.22432042
• SMILES: c1ccc(cc1)COC(=O)C1CCCN1C(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)N1CCCC1C(=O)OCc1ccccc1)CCCCNC(=O)C(F)(F)F)OCc1ccccc1
• InChI: InChI=1S/C28H32F3N3O6/c29-28(30,31)26(37)32-16-8-7-14-22(33-27(38)40-19-21-12-5-2-6-13-21)24(35)34-17-9-15-23(34)25(36)39-18-20-10-3-1-4-11-20/h1-6,10-13,22-23H,7-9,14-19H2,(H,32,37)(H,33,38)/t22-,23?/m0/s1
• InChIKey: BWJDOHAQVMSNMG-NQCNTLBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 1-[(2S)-2-{[(benzyloxy)carbonyl]amino}-6-(trifluoroacetamido)hexanoyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: benzyl 1-[(2S)-2-{[(benzyloxy)carbonyl]amino}-6-(trifluoroacetamido)hexanoyl]pyrrolidine-2-carboxylate
• Synonyms: N2-Phenylmethoxycarbonyl-N6-(2,2,2-trifluoroacetyl)-L-lysyl-L-proline phenylmethyl ester; (S)-Benzyl 1-[(S)-2-benzyloxycarbonylamino-6-(2,2,2-trifluoroacetamido)hexanoyl]pyrrolidine-2-carboxylate

Database IDs

• CAS Number: 114753-64-9
• MDL Number: MFCD22380709
• PubChem SID: 180682793
• PubChem CID: 73995171

CALCULATED PROPERTIES

• Acid pKa: 6.589017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9796906
• LogD (pH = 7.4): 3.3763344
• Log P: 4.009688
• Molar Refractivity: 138.3117 cm^3
• Polarizability: 53.07982 Å^3
• Polar Surface Area: 114.04 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%