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

• ChemBase ID: 811820
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: N(CCC[C@H](N)C(=O)O)C(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C20H22N2O4/c21-18(19(23)24)10-5-11-22-20(25)26-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12,21H2,(H,22,25)(H,23,24)/t18-/m0/s1
• InChIKey: UZQSWMYLYLRAMJ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)pentanoic acid
• IUPAC Traditional name: (2S)-2-amino-5-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
• Synonyms: N5-[(9H-FLUOREN-9-YL METHOXY)CARBONYL]-D-ORNITHINE

Database IDs

• CAS Number: 400746-61-4

CALCULATED PROPERTIES

• Acid pKa: 1.9827058
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2065001
• LogD (pH = 7.4): 0.20058857
• Log P: 0.20640782
• Molar Refractivity: 97.2883 cm^3
• Polarizability: 39.20474 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%