(2S)-6-({[(2-bromophenyl)methoxy]carbonyl}amino)-2-{[(tert-butoxy)carbonyl]amino}hexanoic acid

• ChemBase ID: 151712
• Molecular Formular: C19H27BrN2O6
• Molecular Mass: 459.33148
• Monoisotopic Mass: 458.10524859
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1Br)C(=O)O
• Canonical SMILES: O=C(OCc1ccccc1Br)NCCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H27BrN2O6/c1-19(2,3)28-18(26)22-15(16(23)24)10-6-7-11-21-17(25)27-12-13-8-4-5-9-14(13)20/h4-5,8-9,15H,6-7,10-12H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t15-/m0/s1
• InChIKey: IBYVEZVZHJKJOU-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-({[(2-bromophenyl)methoxy]carbonyl}amino)-2-{[(tert-butoxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: (2S)-6-({[(2-bromophenyl)methoxy]carbonyl}amino)-2-[(tert-butoxycarbonyl)amino]hexanoic acid
• Synonyms: Nα-Boc-Nε-(2-bromo-Z)-L-lysine; Boc-Lys(2-Br-Z)-OH; Nα-Boc-Nε-(2-溴代-Z)-L-赖氨酸

Database IDs

• CAS Number: 47592-74-5
• MDL Number: MFCD00076962
• PubChem SID: 162245862; 24849522
• PubChem CID: 14217189

CALCULATED PROPERTIES

• Acid pKa: 3.7663484
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.978146
• LogD (pH = 7.4): 0.43533486
• Log P: 3.712849
• Molar Refractivity: 105.9853 cm^3
• Polarizability: 41.543396 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-76 °C

Safety Information

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

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C19H27BrN2O6

DETAILS

Sigma Aldrich - 15536

Packaging
1 g in poly tube