(2S)-2-amino-8-(benzyloxy)-8-oxooctanoic acid

• ChemBase ID: 157857
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: c1ccc(cc1)COC(=O)CCCCC[C@@H](C(=O)O)N
• Canonical SMILES: O=C(OCc1ccccc1)CCCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C15H21NO4/c16-13(15(18)19)9-5-2-6-10-14(17)20-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11,16H2,(H,18,19)/t13-/m0/s1
• InChIKey: LHSQENYNJGOZKR-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-8-(benzyloxy)-8-oxooctanoic acid
• IUPAC Traditional name: (2S)-2-amino-8-(benzyloxy)-8-oxooctanoic acid
• Synonyms: ω-Benzyl (S)-2-aminosuberate; 8-Benzyl (S)-2-aminooctanedioate; ω-苄基-(S)-2-氨基辛二酸酯; 8-苄基-(S)-2-氨基辛二酸酯

Database IDs

• CAS Number: 116052-00-7
• MDL Number: MFCD00153480
• Beilstein Number: 7538626
• PubChem SID: 24846246; 162251993
• PubChem CID: 10901964

CALCULATED PROPERTIES

• Acid pKa: 2.0530767
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.00970803
• LogD (pH = 7.4): 0.0068162414
• Log P: 0.009712587
• Molar Refractivity: 74.4724 cm^3
• Polarizability: 29.711346 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-238 °C
• Optical Rotation: [α]20/D +20.0±2°, c = 1% in formic acid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0%
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C15H21NO4