(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-phenylpentanoic acid

• ChemBase ID: 38634
• Molecular Formular: C26H25NO4
• Molecular Mass: 415.481
• Monoisotopic Mass: 415.17835829
• SMILES: c1ccccc1CC[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C26H25NO4/c28-25(29)16-19(15-14-18-8-2-1-3-9-18)27-26(30)31-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,19,24H,14-17H2,(H,27,30)(H,28,29)/t19-/m0/s1
• InChIKey: FYJRCXFXXJMPFO-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-phenylpentanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-phenylpentanoic acid
• Synonyms: Fmoc-(S)-3-amino-5-phenylpentanoic acid; Fmoc-5-phenyl-L-β-norvaline; (S)-3-(Fmoc-amino)-5-phenyl-pentanoic acid; (S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-5-phenylpentanoic acid; Fmoc-5-苯基-L-β-正缬氨酸; (S)-3-(Fmoc-氨基)-5-苯基-戊酸

Database IDs

• CAS Number: 219967-74-5
• MDL Number: MFCD01861029
• PubChem SID: 161001941; 24890004
• PubChem CID: 2761612

CALCULATED PROPERTIES

• Acid pKa: 4.404072
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1032085
• LogD (pH = 7.4): 2.3461754
• Log P: 5.2310357
• Molar Refractivity: 118.4214 cm^3
• Polarizability: 47.289543 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

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: ≥95.0% (HPLC); 95+%
• Empirical Formula (Hill Notation): C26H25NO4