(2S)-2-{[(benzyloxy)carbonyl](methyl)amino}propanoic acid

• ChemBase ID: 158100
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: C[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1
• Canonical SMILES: C[C@H](N(C(=O)OCc1ccccc1)C)C(=O)O
• InChI: InChI=1S/C12H15NO4/c1-9(11(14)15)13(2)12(16)17-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,15)/t9-/m0/s1
• InChIKey: QGEQKVZQPWSOTI-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl](methyl)amino}propanoic acid
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl](methyl)amino}propanoic acid
• Synonyms: Z-N-methyl-L-alanine; Z-N-Me-Ala-OH; Z-N-甲基-L-丙氨酸

Database IDs

• CAS Number: 21691-41-8
• MDL Number: MFCD00153386
• Beilstein Number: 2462310
• PubChem SID: 24845027; 162252236
• PubChem CID: 7016365

CALCULATED PROPERTIES

• Acid pKa: 3.8291302
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1335099
• LogD (pH = 7.4): -1.4411865
• Log P: 1.8075756
• Molar Refractivity: 61.074 cm^3
• Polarizability: 23.83063 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C12H15NO4