(3S)-3-{[(benzyloxy)carbonyl]amino}-4-{1-[(tert-butoxy)carbonyl]-1H-indol-3-yl}butanoic acid

• ChemBase ID: 141696
• Molecular Formular: C25H28N2O6
• Molecular Mass: 452.49962
• Monoisotopic Mass: 452.19473663
• SMILES: CC(C)(C)OC(=O)n1cc(c2c1cccc2)C[C@@H](CC(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: OC(=O)C[C@H](Cc1cn(c2c1cccc2)C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H28N2O6/c1-25(2,3)33-24(31)27-15-18(20-11-7-8-12-21(20)27)13-19(14-22(28)29)26-23(30)32-16-17-9-5-4-6-10-17/h4-12,15,19H,13-14,16H2,1-3H3,(H,26,30)(H,28,29)/t19-/m0/s1
• InChIKey: XNBWRJZBFHEDMH-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(benzyloxy)carbonyl]amino}-4-{1-[(tert-butoxy)carbonyl]-1H-indol-3-yl}butanoic acid
• IUPAC Traditional name: (3S)-3-{[(benzyloxy)carbonyl]amino}-4-[1-(tert-butoxycarbonyl)indol-3-yl]butanoic acid
• Synonyms: Nin-Boc-Nβ-Z-L-β-homotryptophan; Nβ-Z-Nin-Boc-L-β-homotryptophan; Z-β-Homotrp(Boc)-OH; Nin-Boc-Nβ-Z-L-β-高色氨酸; Nβ-Z-Nin-Boc-L-β-高色氨酸

Database IDs

• MDL Number: MFCD06201014
• PubChem SID: 24886921; 162235930
• PubChem CID: 16218512

CALCULATED PROPERTIES

• Acid pKa: 4.0066137
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9137383
• LogD (pH = 7.4): 1.261607
• Log P: 4.4168715
• Molar Refractivity: 121.2066 cm^3
• Polarizability: 48.5378 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C25H28N2O6

DETAILS

Sigma Aldrich - 76024

Packaging
500 mg in poly bottle