(2S)-3-(4-{2,2-dimethyl-3-[(methylamino)oxy]-3-oxopropyl}phenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 297944
• Molecular Formular: C30H32N2O6
• Molecular Mass: 516.58488
• Monoisotopic Mass: 516.22603675
• SMILES: CC(C)(Cc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C(=O)ONC
• Canonical SMILES: CNOC(=O)C(Cc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)(C)C
• InChI: InChI=1S/C30H32N2O6/c1-30(2,28(35)38-31-3)17-20-14-12-19(13-15-20)16-26(27(33)34)32-29(36)37-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-15,25-26,31H,16-18H2,1-3H3,(H,32,36)(H,33,34)/t26-/m0/s1
• InChIKey: NJEUOOZJNDSVMS-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-{2,2-dimethyl-3-[(methylamino)oxy]-3-oxopropyl}phenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(4-{2,2-dimethyl-3-[(methylamino)oxy]-3-oxopropyl}phenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: 4-(Boc-aminomethyl)-N-Fmoc-L-phenylalanine; 4-(Boc-氨甲基)-N-Fmoc-L-苯基丙氨酸

Database IDs

• CAS Number: 204715-91-3
• MDL Number: MFCD01317015
• PubChem SID: 180683475
• PubChem CID: 73995291

CALCULATED PROPERTIES

• Acid pKa: 3.3913665
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.6502237
• LogD (pH = 7.4): 2.3415716
• Log P: 4.464832
• Molar Refractivity: 152.8642 cm^3
• Polarizability: 56.92798 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%