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

• ChemBase ID: 38763
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: C(CC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: OC(=O)CCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H21NO6/c23-19(24)11-5-10-18(20(25)26)22-21(27)28-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2,(H,22,27)(H,23,24)(H,25,26)/t18-/m0/s1
• InChIKey: DSQHYGKLDYXUSA-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanedioic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanedioic acid
• Synonyms: Fmoc-L-2-aminoadipic acid

Database IDs

• MDL Number: MFCD01631983
• PubChem SID: 161002070
• PubChem CID: 44784799

CALCULATED PROPERTIES

• Acid pKa: 3.452473
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.22759698
• LogD (pH = 7.4): -3.333249
• Log P: 3.136735
• Molar Refractivity: 99.9685 cm^3
• Polarizability: 40.046955 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false