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

• ChemBase ID: 131910
• Molecular Formular: C19H27ClN2O6
• Molecular Mass: 414.88048
• Monoisotopic Mass: 414.15576427
• SMILES: CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)O
• Canonical SMILES: O=C(OCc1ccccc1Cl)NCCCC[C@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H27ClN2O6/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-/m1/s1
• InChIKey: ATUMDPHEFWGCJF-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-6-({[(2-chlorophenyl)methoxy]carbonyl}amino)hexanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-6-({[(2-chlorophenyl)methoxy]carbonyl}amino)hexanoic acid
• Synonyms: Nα-Boc-Nε-(2-chloro-Z)-D-lysine; Boc-D-Lys(2-Cl-Z)-OH; Nα-叔丁氧羰基-Nε-(2-氯苄氧羰基)-D-赖氨酸

Database IDs

• CAS Number: 57096-11-4
• MDL Number: MFCD00065585
• Beilstein Number: 5913148
• PubChem SID: 24849069; 162226187
• PubChem CID: 7269325

CALCULATED PROPERTIES

• Acid pKa: 3.7663484
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8134379
• LogD (pH = 7.4): 0.27062693
• Log P: 3.548141
• Molar Refractivity: 103.1673 cm^3
• Polarizability: 40.580376 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 12
• 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: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C19H27ClN2O6

DETAILS

Sigma Aldrich - 15084

Packaging
5 g in poly bottle