2-(2-{[(benzyloxy)carbonyl]amino}acetamido)-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 153455
• Molecular Formular: C19H20N2O6
• Molecular Mass: 372.3719
• Monoisotopic Mass: 372.13213637
• SMILES: c1ccc(cc1)COC(=O)NCC(=O)NC(Cc1ccc(cc1)O)C(=O)O
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C19H20N2O6/c22-15-8-6-13(7-9-15)10-16(18(24)25)21-17(23)11-20-19(26)27-12-14-4-2-1-3-5-14/h1-9,16,22H,10-12H2,(H,20,26)(H,21,23)(H,24,25)
• InChIKey: YYPNBRMRXNXSDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(benzyloxy)carbonyl]amino}acetamido)-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: 2-(2-{[(benzyloxy)carbonyl]amino}acetamido)-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: Z-Gly-Tyr

Database IDs

• CAS Number: 7801-35-6
• MDL Number: MFCD00055742
• PubChem SID: 24892680; 162247594
• PubChem CID: 3794429

CALCULATED PROPERTIES

• Acid pKa: 3.4650037
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.19395807
• LogD (pH = 7.4): -1.5575477
• Log P: 1.8313774
• Molar Refractivity: 95.5807 cm^3
• Polarizability: 37.104977 Å^3
• Polar Surface Area: 124.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: ~95%
• Empirical Formula (Hill Notation): C19H20N2O6