2-[2-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}acetamido)acetamido]acetic acid

• ChemBase ID: 53431
• Molecular Formular: C21H21N3O6
• Molecular Mass: 411.40794
• Monoisotopic Mass: 411.14303541
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)NCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C21H21N3O6/c25-18(23-11-20(27)28)9-22-19(26)10-24-21(29)30-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17H,9-12H2,(H,22,26)(H,23,25)(H,24,29)(H,27,28)
• InChIKey: YUYBSGRVYRPYLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}acetamido)acetamido]acetic acid
• IUPAC Traditional name: [2-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}acetamido)acetamido]acetic acid
• Synonyms: 2-[2-(2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]-amino}acetamido)acetamido]acetic acid; 2-[2-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}acetamido)acetamido]acetic acid

Database IDs

• CAS Number: 170941-79-4
• MDL Number: MFCD00190881
• PubChem SID: 162058194
• PubChem CID: 7019071

CALCULATED PROPERTIES

• Acid pKa: 3.6373312
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.5933458
• LogD (pH = 7.4): -3.0636618
• Log P: 0.26598638
• Molar Refractivity: 105.6902 cm^3
• Polarizability: 41.977528 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%