2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 152091
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: CSCCC(C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C13H17NO4S/c1-19-8-7-11(12(15)16)14-13(17)18-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)(H,15,16)
• InChIKey: FPKHNNQXKZMOJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoic acid
• Synonyms: Z-DL-methionine; Z-DL-Met-OH; Z-DL-蛋氨酸

Database IDs

• CAS Number: 4434-61-1
• EC Number: 224-640-7
• MDL Number: MFCD00065123
• Beilstein Number: 4698688
• PubChem SID: 24890364; 162246236
• PubChem CID: 97806

CALCULATED PROPERTIES

• Acid pKa: 3.8503869
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5817805
• LogD (pH = 7.4): -1.0031883
• Log P: 2.235328
• Molar Refractivity: 73.266 cm^3
• Polarizability: 28.727186 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• 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)
• Grade: purum
• Empirical Formula (Hill Notation): C13H17NO4S