2-[(2S,4R)-4-(tert-butoxy)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]pyrrolidin-2-yl]acetic acid

• ChemBase ID: 39464
• Molecular Formular: C25H29NO5
• Molecular Mass: 423.50146
• Monoisotopic Mass: 423.20457303
• SMILES: C1[C@H](CN([C@@H]1CC(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2)OC(C)(C)C
• Canonical SMILES: OC(=O)C[C@@H]1C[C@H](CN1C(=O)OCC1c2ccccc2c2c1cccc2)OC(C)(C)C
• InChI: InChI=1S/C25H29NO5/c1-25(2,3)31-17-12-16(13-23(27)28)26(14-17)24(29)30-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,16-17,22H,12-15H2,1-3H3,(H,27,28)/t16-,17+/m0/s1
• InChIKey: OHWTZEARHIOFMA-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S,4R)-4-(tert-butoxy)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]pyrrolidin-2-yl]acetic acid
• IUPAC Traditional name: [(2S,4R)-4-(tert-butoxy)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]pyrrolidin-2-yl]acetic acid
• Synonyms: Fmoc-O-t-butyl-L-beta-homohydroxy-proline; Fmoc-O-tert-butyl-L-β-homohydroxyproline; Fmoc-β-Homohyp(tBu)-OH; Fmoc-O-叔丁基-L-β-高羟基脯氨酸

Database IDs

• CAS Number: 957509-29-4
• MDL Number: MFCD01862868
• PubChem SID: 24845571; 161002771
• PubChem CID: 16211059

CALCULATED PROPERTIES

• Acid pKa: 4.370905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7937038
• LogD (pH = 7.4): 1.0419352
• Log P: 3.9521947
• Molar Refractivity: 116.7652 cm^3
• Polarizability: 46.849155 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: 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: ≥98.0%
• Empirical Formula (Hill Notation): C25H29NO5