(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-({2-[(5-sulfonaphthalen-1-yl)amino]ethyl}carbamoyl)butanoic acid

• ChemBase ID: 169334
• Molecular Formular: C32H31N3O8S
• Molecular Mass: 617.66884
• Monoisotopic Mass: 617.18318597
• SMILES: c12c(cccc1c(ccc2)S(=O)(=O)O)NCCNC(=O)CC[C@H](NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: O=C(CC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)NCCNc1cccc2c1cccc2S(=O)(=O)O
• InChI: InChI=1S/C32H31N3O8S/c36-30(34-18-17-33-27-13-5-12-25-24(27)11-6-14-29(25)44(40,41)42)16-15-28(31(37)38)35-32(39)43-19-26-22-9-3-1-7-20(22)21-8-2-4-10-23(21)26/h1-14,26,28,33H,15-19H2,(H,34,36)(H,35,39)(H,37,38)(H,40,41,42)/t28-/m0/s1
• InChIKey: HPYLYODKLGEPPX-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-({2-[(5-sulfonaphthalen-1-yl)amino]ethyl}carbamoyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-({2-[(5-sulfonaphthalen-1-yl)amino]ethyl}carbamoyl)butanoic acid
• Synonyms: N2-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-[2-[(5-sulfo-1-naphthalenyl)amino]ethyl]-L-glutamine; N-Fmoc-L-glu(edans)-OH; Fmoc-g-[β-(5-naphthyl Sulfonic Acid)-ethylenediamine]-L-glutamic Acid

Database IDs

• CAS Number: 193475-66-0
• PubChem SID: 162263466
• PubChem CID: 2756062

CALCULATED PROPERTIES

• Acid pKa: -1.7319872
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -0.22523758
• LogD (pH = 7.4): -2.106986
• Log P: 3.0137467
• Molar Refractivity: 163.4419 cm^3
• Polarizability: 65.3897 Å^3
• Polar Surface Area: 171.13 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Off-White Solid
• Melting Point: >220°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - F647500

A fluroescent probe.