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

• ChemBase ID: 39467
• Molecular Formular: C29H31NO5
• Molecular Mass: 473.56014
• Monoisotopic Mass: 473.2202231
• SMILES: c1c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OC(C)(C)C
• Canonical SMILES: OC(=O)C[C@H](Cc1ccc(cc1)OC(C)(C)C)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C29H31NO5/c1-29(2,3)35-21-14-12-19(13-15-21)16-20(17-27(31)32)30-28(33)34-18-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,20,26H,16-18H2,1-3H3,(H,30,33)(H,31,32)/t20-/m0/s1
• InChIKey: PAFSELQEYJTCCG-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-[4-(tert-butoxy)phenyl]-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (3S)-4-[4-(tert-butoxy)phenyl]-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Fmoc-O-t-butyl-L-beta-homotyrosine; Fmoc-beta-Homotyr(tBu)-OH; O-tert-Butyl-N-Fmoc-L-beta-homotyrosine; Fmoc-O-tert-butyl-L-β-homotyrosine; Fmoc-β-Homotyr(tBu)-OH; O-叔丁基-N-Fmoc-L-β-高酪氨酸; Fmoc-O-叔丁基-L-β-高酪氨酸

Database IDs

• CAS Number: 219967-69-8
• MDL Number: MFCD01862862
• Beilstein Number: 8236890
• PubChem SID: 161002774; 24845555
• PubChem CID: 2761556

CALCULATED PROPERTIES

• Acid pKa: 4.0462627
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.217636
• LogD (pH = 7.4): 2.550819
• Log P: 5.6827555
• Molar Refractivity: 134.0892 cm^3
• Polarizability: 53.480656 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0%; 95%
• Empirical Formula (Hill Notation): C29H31NO5