(2S)-2-{[(benzyloxy)carbonyl]amino}-3-[4-(benzyloxy)phenyl]propanoic acid

• ChemBase ID: 151559
• Molecular Formular: C24H23NO5
• Molecular Mass: 405.44312
• Monoisotopic Mass: 405.15762284
• SMILES: c1ccc(cc1)COc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C24H23NO5/c26-23(27)22(25-24(28)30-17-20-9-5-2-6-10-20)15-18-11-13-21(14-12-18)29-16-19-7-3-1-4-8-19/h1-14,22H,15-17H2,(H,25,28)(H,26,27)/t22-/m0/s1
• InChIKey: IPAODWFPTVIUSZ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-3-[4-(benzyloxy)phenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-3-[4-(benzyloxy)phenyl]propanoic acid
• Synonyms: Z-O-benzyl-L-tyrosine; Z-Tyr(Bzl)-OH; Z-O-苄基-L-酪氨酸

Database IDs

• CAS Number: 16677-29-5
• MDL Number: MFCD00037819
• Beilstein Number: 3178475
• PubChem SID: 162245712; 24890237
• PubChem CID: 47600

CALCULATED PROPERTIES

• Acid pKa: 3.6240594
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9348848
• LogD (pH = 7.4): 1.472536
• Log P: 4.807028
• Molar Refractivity: 111.8721 cm^3
• Polarizability: 43.64382 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 10
• 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): C24H23NO5

DETAILS

Sigma Aldrich - 96018

Packaging
1 g in poly tube