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

• ChemBase ID: 69747
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)([C@H](NC(=O)OCc1ccccc1)C)O
• Canonical SMILES: C[C@H](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)/t8-/m1/s1
• InChIKey: TYRGLVWXHJRKMT-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(benzyloxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2R)-2-{[(benzyloxy)carbonyl]amino}propanoic acid
• Synonyms: (2S)-2-{[(Benzyloxy)carbonyl]amino}propanoic acid; (2S)-2-{[(Benzyloxy)carbonyl]amino}propionic acid; L-Alanine, N-CBZ protected; N-Carbobenzyloxy-D-aniline; N-Benzyloxycarbonyl-D-alanine; N-Cbz-D-alanine; N-Cbz-D-alanine; Z-D-alanine; Z-D-Ala-OH; N-苄氧羰基-D-丙氨酸

Database IDs

• CAS Number: 26607-51-2; 1142-20-7
• MDL Number: MFCD00002640; MFCD00063126
• Beilstein Number: 6275817; 2056163
• PubChem SID: 24890206; 162035472; 24892624
• PubChem CID: 70832

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: 82-87°C; 83-86°C
• Optical Rotation: +14.5 (c=2 in acetic acid)

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (HPLC); 95+%; 98%; 98+%
• Grade: purum
• Empirical Formula (Hill Notation): C11H13NO4

DETAILS

MP Biomedicals - 02100202

Crystalline