4-nitrophenyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 102350
• Molecular Formular: C23H20N2O7
• Molecular Mass: 436.4141
• Monoisotopic Mass: 436.12705099
• SMILES: Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)Oc2ccc(cc2)[N+](=O)[O-])cc1
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])Cc1ccc(cc1)O)OCc1ccccc1
• InChI: InChI=1S/C23H20N2O7/c26-19-10-6-16(7-11-19)14-21(24-23(28)31-15-17-4-2-1-3-5-17)22(27)32-20-12-8-18(9-13-20)25(29)30/h1-13,21,26H,14-15H2,(H,24,28)/t21-/m0/s1
• InChIKey: WUHIFOXZYIQZFP-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: 4-nitrophenyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoate
• Synonyms: N-CBZ-L-TYROSINE-p-NITROPHENYL ESTER; Z-L-tyrosine 4-nitrophenyl ester; Z-Tyr-ONp; Z-Tyr-ONp; N-苄氧羰基-L-酪氨酸对硝基苯酯

Database IDs

• CAS Number: 3556-56-7
• EC Number: 222-617-6
• MDL Number: MFCD00024659
• Beilstein Number: 2193580
• PubChem SID: 162090531
• PubChem CID: 11102156

CALCULATED PROPERTIES

• Acid pKa: 9.503601
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.6804543
• LogD (pH = 7.4): 4.6771097
• Log P: 4.680497
• Molar Refractivity: 113.6444 cm^3
• Polarizability: 43.879105 Å^3
• Polar Surface Area: 128.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-157 °C
• Optical Rotation: [α]20/D -7.5±0.5°, c = 1% in acetone

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥99.0% (HPLC); 95+%; 98%
• Grade: puriss.
• Linear Formula: HOC6H4CH2CH(NHCOOCH2C6H5)COOC6H4NO2

DETAILS

MP Biomedicals - 02101259

Crystalline
Purity: 98%