(3S)-3-{[(benzyloxy)carbonyl]amino}-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 152499
• Molecular Formular: C27H26N2O6
• Molecular Mass: 474.50514
• Monoisotopic Mass: 474.17908656
• SMILES: c1ccc(cc1)COC(=O)N[C@@H](CC(=O)O)CNC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: OC(=O)C[C@H](NC(=O)OCc1ccccc1)CNC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H26N2O6/c30-25(31)14-19(29-27(33)34-16-18-8-2-1-3-9-18)15-28-26(32)35-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,19,24H,14-17H2,(H,28,32)(H,29,33)(H,30,31)/t19-/m0/s1
• InChIKey: GNBVOVLCIBZKIQ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(benzyloxy)carbonyl]amino}-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (3S)-3-{[(benzyloxy)carbonyl]amino}-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Z-D-β-Dbu(Fmoc)-OH; β-Z-γ-Fmoc-D-3,4-diaminobutyric acid; γ-Fmoc-β-Z-D-3,4-diaminobutyric acid; (S)-4-(Fmoc-amino)-3-(Z-amino)butyric acid; Z-D-β-Dab(Fmoc)-OH; β-Z-γ-Fmoc-D-3,4-二氨基丁酸; γ-Fmoc-β-Z-D-3,4-二氨基丁酸; (S)-4-(Fmoc-氨基)-3-(Z-氨基)丁酸

Database IDs

• CAS Number: 1217471-94-7
• MDL Number: MFCD03788645
• PubChem SID: 162246644; 24850828
• PubChem CID: 16211408

CALCULATED PROPERTIES

• Acid pKa: 3.9301112
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.562274
• LogD (pH = 7.4): 0.9411851
• Log P: 4.13896
• Molar Refractivity: 128.0826 cm^3
• Polarizability: 51.01282 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-183 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C27H26N2O6