(2S)-4-{[(tert-butoxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 38611
• Molecular Formular: C24H28N2O6
• Molecular Mass: 440.48892
• Monoisotopic Mass: 440.19473663
• SMILES: [C@H](CCNC(=O)OC(C)(C)C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCNC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H28N2O6/c1-24(2,3)32-22(29)25-13-12-20(21(27)28)26-23(30)31-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,26,30)(H,27,28)/t20-/m0/s1
• InChIKey: LIWKOFAHRLBNMG-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-{[(tert-butoxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-4-[(tert-butoxycarbonyl)amino]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: (2S)-4-[(tert-Butoxycarbonyl)amino]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butyric acid; (2S)-4-[(tert-Butoxycarbonyl)amino]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid; (2S)-2,4-Diaminobutanoic acid, 4-BOC, 2-FMOC protected; Nα-Fmoc-Nγ-Boc-L-2,4-diaminobutyric acid; Fmoc-Dab(Boc)-OH; Fmoc-(N-gamma-Boc)-L-alpha,gamma-diaminobutyric acid; Fmoc-Dab(Boc)-OH; Ngamma-Boc-Nalpha-Fmoc-L-2,4-diaminobutyric acid; (S)-4-(Boc-amino)-2-(Fmoc-amino)butyric acid; Nα-芴甲氧羰基-Nγ-叔丁氧羰基-L-2,4-二氨基丁酸; (S)-4-(Boc-氨基)-2-(Fmoc-氨基)丁酸

Database IDs

• CAS Number: 125238-99-5
• MDL Number: MFCD00151941
• Beilstein Number: 6250328
• PubChem SID: 24888840; 161001918
• PubChem CID: 2756101

CALCULATED PROPERTIES

• Acid pKa: 3.8105023
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7515298
• LogD (pH = 7.4): 0.18605436
• Log P: 3.4435825
• Molar Refractivity: 117.5167 cm^3
• Polarizability: 46.955387 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-113°C
• Optical Rotation: [α]20/546 -14.5±1°, c = 1% in methanol; -12 (c=1 in methanol)

Safety Information

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

Product Information

• Purity: ≥97.0% (HPLC); 96%
• Empirical Formula (Hill Notation): C24H28N2O6

DETAILS

Sigma Aldrich - 86971

Packaging
1 g in poly tube
5 g in poly bottle