(2S)-6-amino-2-{N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-2,2,2-trifluoroacetamido}hexanoic acid

• ChemBase ID: 151116
• Molecular Formular: C20H27F3N2O5
• Molecular Mass: 432.4339896
• Monoisotopic Mass: 432.18720663
• SMILES: CCOC(=O)[C@H](CCc1ccccc1)N([C@@H](CCCCN)C(=O)O)C(=O)C(F)(F)F
• Canonical SMILES: NCCCC[C@H](N(C(=O)C(F)(F)F)[C@H](C(=O)OCC)CCc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H27F3N2O5/c1-2-30-18(28)16(12-11-14-8-4-3-5-9-14)25(19(29)20(21,22)23)15(17(26)27)10-6-7-13-24/h3-5,8-9,15-16H,2,6-7,10-13,24H2,1H3,(H,26,27)/t15-,16-/m0/s1
• InChIKey: QKGKAQLXEOARHX-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-amino-2-{N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-2,2,2-trifluoroacetamido}hexanoic acid
• IUPAC Traditional name: (2S)-6-amino-2-{N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-2,2,2-trifluoroacetamido}hexanoic acid
• Synonyms: (S)-(-)-1-[N-(1-Ethoxycarbonyl-3-phenylpropyl)-N-trifluoroacetyl]-L-lysine; (S)-(-)-1-[N-(1-乙氧羰基-3-苯丙基)-N-三氟乙酰基]-L-赖氨酸

Database IDs

• CAS Number: 130414-30-1
• MDL Number: MFCD03093920
• PubChem SID: 24877928; 162245274
• PubChem CID: 16216955

CALCULATED PROPERTIES

• Acid pKa: 3.9736016
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.84148884
• LogD (pH = 7.4): 0.85126823
• Log P: 0.8514507
• Molar Refractivity: 102.4764 cm^3
• Polarizability: 39.513306 Å^3
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-138 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C20H27F3N2O5

DETAILS

Sigma Aldrich - 532940

Packaging
1, 5 g in glass bottle