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

• ChemBase ID: 152193
• 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-/m0/s1
• InChIKey: JMZPOGGPUVRZMI-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6298-03-9
• MDL Number: MFCD00237142
• Beilstein Number: 1728172
• PubChem SID: 24886660; 162246338
• PubChem CID: 6994019

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
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0%
• Empirical Formula (Hill Notation): C10H18N2O4

DETAILS

Sigma Aldrich - 74218

Packaging
1 g in poly tube