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

• ChemBase ID: 69748
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)(C(C)NC(=O)OCc1ccccc1)O
• Canonical SMILES: CC(C(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)
• InChIKey: TYRGLVWXHJRKMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: 2-{[(benzyloxy)carbonyl]amino}propanoic acid
• Synonyms: Z-DL-Ala-OH; CARBOBENZOXY-DL-ALANINE; N-CBZ-DL-ALANINE; N-Cbz-DL-alanine; DL-Cbz-alanine; 2-(((Benzyloxy)carbonyl)amino)propanoic acid; N-Cbz-DL-丙氨酸

Database IDs

• CAS Number: 1142-20-7; 4132-86-9
• EC Number: 223-953-6
• MDL Number: MFCD00063125
• Beilstein Number: 6847292
• PubChem SID: 162035473; 24888301; 24890209
• PubChem CID: 95657

CALCULATED PROPERTIES

• Acid pKa: 3.7509434
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16568692
• LogD (pH = 7.4): -1.7003267
• Log P: 1.5838995
• Molar Refractivity: 56.1773 cm^3
• Polarizability: 22.001354 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-113 °C(lit.)

Safety Information

• Storage Condition: 0°C
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (TLC); 95+%; 98%
• Grade: purum
• Linear Formula: CH3CH(NHCO2CH2C6H5)CO2H

DETAILS

MP Biomedicals - 02104803

Crystalline

MP Biomedicals - 05209769

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 850691

Packaging
25 g in glass bottle