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

• ChemBase ID: 38516
• Molecular Formular: C18H17NO5
• Molecular Mass: 327.33128
• Monoisotopic Mass: 327.11067265
• SMILES: COC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: COC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C18H17NO5/c1-23-16(17(20)21)19-18(22)24-10-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15/h2-9,15-16H,10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: AMDUDUCMSBVPRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methoxyacetic acid
• IUPAC Traditional name: {[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(methoxy)acetic acid
• Synonyms: (RS)-Fmoc-alpha-methoxyglycine

Database IDs

• CAS Number: 156059-09-5
• MDL Number: MFCD05663764
• PubChem SID: 161001823
• PubChem CID: 17040141

CALCULATED PROPERTIES

• Acid pKa: 3.21012
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5631582
• LogD (pH = 7.4): -0.6127068
• Log P: 2.8309398
• Molar Refractivity: 86.0328 cm^3
• Polarizability: 34.691147 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false