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

• ChemBase ID: 286803
• Molecular Formular: C19H17NO6
• Molecular Mass: 355.34138
• Monoisotopic Mass: 355.10558727
• SMILES: [C@@H](CC(=O)O)(NC(=O)OCC1c2ccccc2c2ccccc12)C(=O)O
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H17NO6/c21-17(22)9-16(18(23)24)20-19(25)26-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H,20,25)(H,21,22)(H,23,24)/t16-/m0/s1
• InChIKey: KSDTXRUIZMTBNV-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 119062-05-4
• MDL Number: MFCD00237654
• PubChem SID: 180672334
• PubChem CID: 7019016

CALCULATED PROPERTIES

• Acid pKa: 3.5123897
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.02026934
• LogD (pH = 7.4): -3.0505059
• Log P: 2.403505
• Molar Refractivity: 90.6125 cm^3
• Polarizability: 36.374454 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%