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

• ChemBase ID: 119831
• Molecular Formular: C17H17NO5
• Molecular Mass: 315.32058
• Monoisotopic Mass: 315.11067265
• SMILES: C(=O)(N[C@@H](C(=O)O)Cc1ccc(cc1)O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1ccc(cc1)O)OCc1ccccc1
• InChI: InChI=1S/C17H17NO5/c19-14-8-6-12(7-9-14)10-15(16(20)21)18-17(22)23-11-13-4-2-1-3-5-13/h1-9,15,19H,10-11H2,(H,18,22)(H,20,21)/t15-/m1/s1
• InChIKey: MCRMUCXATQAAMN-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: (R)-2-(((benzyloxy)carbonyl)amino)-3-(4-hydroxyphenyl)propanoic acid; Z-D-tyrosine; Z-D-Tyr-OH; Z-D-酪氨酸

Database IDs

• CAS Number: 64205-12-5
• MDL Number: MFCD00063031
• Beilstein Number: 6071009
• PubChem SID: 24890392; 162108137
• PubChem CID: 736160

CALCULATED PROPERTIES

• Acid pKa: 3.6424954
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.082272
• LogD (pH = 7.4): -0.3944529
• Log P: 2.9366605
• Molar Refractivity: 82.7772 cm^3
• Polarizability: 32.17228 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• 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)
• Empirical Formula (Hill Notation): C17H17NO5

DETAILS

Sigma Aldrich - 97285

Packaging
5 g in poly bottle