(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pyren-1-yl)propanoic acid

• ChemBase ID: 38692
• Molecular Formular: C34H25NO4
• Molecular Mass: 511.5666
• Monoisotopic Mass: 511.17835829
• SMILES: c1c2c3c(cc1)ccc1c3c(cc2)ccc1C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc2c3c1ccc1c3c(cc2)ccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C34H25NO4/c36-33(37)30(18-23-15-14-22-13-12-20-6-5-7-21-16-17-24(23)32(22)31(20)21)35-34(38)39-19-29-27-10-3-1-8-25(27)26-9-2-4-11-28(26)29/h1-17,29-30H,18-19H2,(H,35,38)(H,36,37)/t30-/m0/s1
• InChIKey: LXZMJSJQWMANBG-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pyren-1-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pyren-1-yl)propanoic acid
• Synonyms: Fmoc-L-1-pyrenylalanine

Database IDs

• CAS Number: 183071-07-0
• MDL Number: MFCD01861376
• PubChem SID: 161001999
• PubChem CID: 2756078

CALCULATED PROPERTIES

• Acid pKa: 4.116383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.614208
• LogD (pH = 7.4): 3.9237564
• Log P: 7.0123253
• Molar Refractivity: 149.8607 cm^3
• Polarizability: 62.888363 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false