(2S)-5-{[(benzyloxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid

• ChemBase ID: 288356
• Molecular Formular: C28H28N2O6
• Molecular Mass: 488.53172
• Monoisotopic Mass: 488.19473663
• SMILES: O=C(O)[C@@H](NC(=O)OCC1c2c(c3c1cccc3)cccc2)CCCNC(=O)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H28N2O6/c31-26(32)25(15-8-16-29-27(33)35-17-19-9-2-1-3-10-19)30-28(34)36-18-24-22-13-6-4-11-20(22)21-12-5-7-14-23(21)24/h1-7,9-14,24-25H,8,15-18H2,(H,29,33)(H,30,34)(H,31,32)/t25-/m0/s1
• InChIKey: QRBAKCWBDLHBLR-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-{[(benzyloxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
• IUPAC Traditional name: (2S)-5-{[(benzyloxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
• Synonyms: (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-5-(((benzyloxy)carbonyl)amino)pentanoic acid

Database IDs

• CAS Number: 138775-07-2
• MDL Number: MFCD00190893
• PubChem SID: 180673887
• PubChem CID: 14999635

CALCULATED PROPERTIES

• Acid pKa: 3.6588573
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.792911
• LogD (pH = 7.4): 1.3098751
• Log P: 4.6314588
• Molar Refractivity: 132.9683 cm^3
• Polarizability: 52.853443 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%