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

• ChemBase ID: 110207
• Molecular Formular: C25H23NO7
• Molecular Mass: 449.45262
• Monoisotopic Mass: 449.14745208
• SMILES: OC(=O)[C@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C25H23NO7/c27-23(28)22(26-24(29)31-16-19-7-3-1-4-8-19)15-18-11-13-21(14-12-18)33-25(30)32-17-20-9-5-2-6-10-20/h1-14,22H,15-17H2,(H,26,29)(H,27,28)/t22-/m0/s1
• InChIKey: BFBGTMUCHUBFCZ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-{[(benzyloxy)carbonyl]oxy}phenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-{[(benzyloxy)carbonyl]oxy}phenyl)propanoic acid
• Synonyms: N,O-DICARBOBENZOXY-L-TYROSINE

Database IDs

• CAS Number: 57228-29-2
• PubChem SID: 162095417
• PubChem CID: 13055257

CALCULATED PROPERTIES

• Acid pKa: 3.358104
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0636706
• LogD (pH = 7.4): 1.7781211
• Log P: 5.1912513
• Molar Refractivity: 118.1649 cm^3
• Polarizability: 46.27377 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05214116

MP Biomedicals Rare Chemical collection