(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-7-(formyloxy)-7-methyloctanoic acid

• ChemBase ID: 298028
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: CC(C)(CCC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)OC=O
• Canonical SMILES: O=COC(CCC[C@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O)(C)C
• InChI: InChI=1S/C25H29NO6/c1-25(2,32-16-27)13-7-8-17(14-23(28)29)26-24(30)31-15-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h3-6,9-12,16-17,22H,7-8,13-15H2,1-2H3,(H,26,30)(H,28,29)/t17-/m0/s1
• InChIKey: NYPAWFPKWWOXLX-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-7-(formyloxy)-7-methyloctanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-7-(formyloxy)-7-methyloctanoic acid
• Synonyms: (S)-3-(Fmoc-amino)adipic acid 6-tert-butyl ester; Fmoc-beta-Homoglu(OtBu)-OH; N-Fmoc-L-beta-homoglutamic acid 6-tert-butyl ester; N-Fmoc-L-β-高谷氨酸 6-叔丁基酯

Database IDs

• CAS Number: 203854-49-3
• MDL Number: MFCD01863053
• Beilstein Number: 8019724
• PubChem SID: 180683559
• PubChem CID: 73995309

CALCULATED PROPERTIES

• Acid pKa: 4.291461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.96216
• LogD (pH = 7.4): 1.225506
• Log P: 4.1947002
• Molar Refractivity: 118.5741 cm^3
• Polarizability: 47.653187 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-120°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%