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

• ChemBase ID: 39439
• Molecular Formular: C26H25NO4
• Molecular Mass: 415.481
• Monoisotopic Mass: 415.17835829
• SMILES: c1(cccc(c1)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C
• Canonical SMILES: O=C(N[C@@H](Cc1cccc(c1)C)CC(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H25NO4/c1-17-7-6-8-18(13-17)14-19(15-25(28)29)27-26(30)31-16-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-13,19,24H,14-16H2,1H3,(H,27,30)(H,28,29)/t19-/m0/s1
• InChIKey: UKIDBCGNTDOQRO-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(3-methylphenyl)butanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(3-methylphenyl)butanoic acid
• Synonyms: Fmoc-(S)-3-amino-4-(3-methylphenyl)-butyric acid; (S)-3-(Fmoc-amino)-4-(3-methylphenyl)butyric acid; Fmoc-3-methyl-L-β-homophenylalanine; (S)-Fmoc-3-methyl-β-Homophe-OH; (S)-N-芴甲氧羰基-3-氨基-4-(3-甲基苯基)丁酸; Fmoc-3-甲基-L-β-高苯丙氨酸; (S)-Fmoc-3-甲基-β-Homophe-OH

Database IDs

• CAS Number: 270062-94-7
• MDL Number: MFCD01861024
• PubChem SID: 161002746; 24887558
• PubChem CID: 2761604

CALCULATED PROPERTIES

• Acid pKa: 4.422405
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.18894
• LogD (pH = 7.4): 2.429258
• Log P: 5.299888
• Molar Refractivity: 118.8616 cm^3
• Polarizability: 47.210415 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• 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: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C26H25NO4

DETAILS

Sigma Aldrich - 80587

Packaging
500 mg in poly bottle