(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-(formyloxy)-6-methylheptanoic acid

• ChemBase ID: 298029
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: CC(C)(CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)OC=O
• Canonical SMILES: O=COC(CC[C@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O)(C)C
• InChI: InChI=1S/C24H27NO6/c1-24(2,31-15-26)12-11-16(13-22(27)28)25-23(29)30-14-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-10,15-16,21H,11-14H2,1-2H3,(H,25,29)(H,27,28)/t16-/m0/s1
• InChIKey: DCWVGNAHABDVDS-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-(formyloxy)-6-methylheptanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-(formyloxy)-6-methylheptanoic acid
• Synonyms: Fmoc-beta-Glu(OtBu)-OH; N-Fmoc-beta-homoaspartic acid 5-tert-butyl ester; N-Fmoc-L-beta-glutamic acid 5-tert-butyl ester; Fmoc-L-β-谷氨酸 5-叔丁基酯

Database IDs

• CAS Number: 209252-17-5
• MDL Number: MFCD01862860
• Beilstein Number: 7952342
• PubChem SID: 180683560
• PubChem CID: 73995310

CALCULATED PROPERTIES

• Acid pKa: 4.2408605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4700377
• LogD (pH = 7.4): 0.7448889
• Log P: 3.7501314
• Molar Refractivity: 113.9731 cm^3
• Polarizability: 45.81322 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%