(2R)-3-(1-benzothiophen-3-yl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 38652
• Molecular Formular: C26H21NO4S
• Molecular Mass: 443.51424
• Monoisotopic Mass: 443.11912916
• SMILES: c1ccc2c(c1)c(cs2)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1csc2c1cccc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H21NO4S/c28-25(29)23(13-16-15-32-24-12-6-5-7-17(16)24)27-26(30)31-14-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,15,22-23H,13-14H2,(H,27,30)(H,28,29)/t23-/m1/s1
• InChIKey: BQIZNDWONIMCGM-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(1-benzothiophen-3-yl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2R)-3-(1-benzothiophen-3-yl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: 3-Benzo[b]thiophen-3-yl-L-alanine, N-FMOC protected; Fmoc-3-(3-benzothienyl)-D-alanine; Fmoc-β-(3-benzothienyl)-D-Ala-OH; Fmoc-beta-(3-benzothienyl)-D-alanine; Fmoc-3-(3-苯并噻吩基)-D-丙氨酸; Fmoc-β-(3-苯并噻吩)-D-Ala-OH

Database IDs

• CAS Number: 177966-60-8; 177966-61-9
• MDL Number: MFCD00672562; MFCD00672563
• PubChem SID: 24870963; 161001959
• PubChem CID: 7033157

CALCULATED PROPERTIES

• Acid pKa: 4.38532
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.432524
• LogD (pH = 7.4): 2.6783926
• Log P: 5.577668
• Molar Refractivity: 122.5362 cm^3
• Polarizability: 49.766045 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C26H21NO4S