(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}acetic acid

• ChemBase ID: 38695
• Molecular Formular: C26H23NO4
• Molecular Mass: 413.46512
• Monoisotopic Mass: 413.16270822
• SMILES: c1ccc2c(c1)CC(C2)[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@@H](C1Cc2c(C1)cccc2)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H23NO4/c28-25(29)24(18-13-16-7-1-2-8-17(16)14-18)27-26(30)31-15-23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23/h1-12,18,23-24H,13-15H2,(H,27,30)(H,28,29)/t24-/m0/s1
• InChIKey: PLYYQWWELYJSEB-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}acetic acid
• IUPAC Traditional name: (S)-2,3-dihydro-1H-inden-2-yl({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})acetic acid
• Synonyms: Fmoc-(2-indanyl)-L-glycine; Fmoc-(2-indanyl)-Gly-OH; Fmoc-L-2-indanylglycine; Fmoc-L-2-二氢茚基甘氨酸; N-芴甲氧羰基-L-2-茚满甘氨酸

Database IDs

• CAS Number: 205526-39-2
• MDL Number: MFCD00672561
• PubChem SID: 161002002
• PubChem CID: 44784803

CALCULATED PROPERTIES

• Acid pKa: 3.8390043
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4517782
• LogD (pH = 7.4): 1.8722768
• Log P: 5.1163116
• Molar Refractivity: 116.9067 cm^3
• Polarizability: 46.55241 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• 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): C26H23NO4

DETAILS

Sigma Aldrich - 669903

Packaging
500 mg in poly tube