(2R)-2-amino-6-{[(prop-2-en-1-yloxy)carbonyl]amino}hexanoic acid

• ChemBase ID: 157935
• Molecular Formular: C10H18N2O4
• Molecular Mass: 230.26092
• Monoisotopic Mass: 230.12665707
• SMILES: C=CCOC(=O)NCCCC[C@H](C(=O)O)N
• Canonical SMILES: N[C@@H](C(=O)O)CCCCNC(=O)OCC=C
• InChI: InChI=1S/C10H18N2O4/c1-2-7-16-10(15)12-6-4-3-5-8(11)9(13)14/h2,8H,1,3-7,11H2,(H,12,15)(H,13,14)/t8-/m1/s1
• InChIKey: JMZPOGGPUVRZMI-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-6-{[(prop-2-en-1-yloxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: (2R)-2-amino-6-{[(prop-2-en-1-yloxy)carbonyl]amino}hexanoic acid
• Synonyms: Nδ-Alloc-D-lysine; H-D-Lys(Alloc)-OH; (R)-6-(((Allyloxy)carbonyl)amino)-2-aminohexanoic acid; Nδ-Alloc-D-赖氨酸

Database IDs

• CAS Number: 274260-42-3
• MDL Number: MFCD02259523
• PubChem SID: 24886314; 162252071
• PubChem CID: 7000119

CALCULATED PROPERTIES

• Acid pKa: 1.9827216
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8037455
• LogD (pH = 7.4): -1.8066565
• Log P: -1.8037542
• Molar Refractivity: 58.0396 cm^3
• Polarizability: 22.919 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -18.5±1°, c = 1% in 1 M HCl

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (HPLC); 95+%
• Grade: puriss.
• Empirical Formula (Hill Notation): C10H18N2O4