(2S)-5-[(E)-1,2-dimethylcarbamimidamido]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid

• ChemBase ID: 288408
• Molecular Formular: C23H28N4O4
• Molecular Mass: 424.49282
• Monoisotopic Mass: 424.2110554
• SMILES: O=C(O)[C@@H](NC(=O)OCC1c2c(c3c1cccc3)cccc2)CCCN/C(=N/C)/NC
• Canonical SMILES: CN/C(=N\C)/NCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H28N4O4/c1-24-22(25-2)26-13-7-12-20(21(28)29)27-23(30)31-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h3-6,8-11,19-20H,7,12-14H2,1-2H3,(H,27,30)(H,28,29)(H2,24,25,26)/t20-/m0/s1
• InChIKey: DQWCPMLQUQTZMJ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-[(E)-1,2-dimethylcarbamimidamido]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
• IUPAC Traditional name: (2S)-5-[(E)-1,2-dimethylcarbamimidamido]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
• Synonyms: (S,E)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-5-(2,3-dimethylguanidino)pentanoic acid

Database IDs

• CAS Number: 823780-66-1
• PubChem SID: 180673939
• PubChem CID: 46737316

CALCULATED PROPERTIES

• Acid pKa: 3.5095954
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.987771
• LogD (pH = 7.4): 0.99138016
• Log P: 0.9913865
• Molar Refractivity: 117.2593 cm^3
• Polarizability: 46.203053 Å^3
• Polar Surface Area: 112.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%