4-[(2S)-2-cyano-2-({[(4-methoxyphenyl)methoxy]carbonyl}amino)ethyl]phenyl (4-methoxyphenyl)methyl carbonate

• ChemBase ID: 148973
• Molecular Formular: C27H26N2O7
• Molecular Mass: 490.50454
• Monoisotopic Mass: 490.17400118
• SMILES: COc1ccc(cc1)COC(=O)N[C@@H](Cc1ccc(cc1)OC(=O)OCc1ccc(cc1)OC)C#N
• Canonical SMILES: N#C[C@H](Cc1ccc(cc1)OC(=O)OCc1ccc(cc1)OC)NC(=O)OCc1ccc(cc1)OC
• InChI: InChI=1S/C27H26N2O7/c1-32-23-9-5-20(6-10-23)17-34-26(30)29-22(16-28)15-19-3-13-25(14-4-19)36-27(31)35-18-21-7-11-24(33-2)12-8-21/h3-14,22H,15,17-18H2,1-2H3,(H,29,30)/t22-/m0/s1
• InChIKey: IEWDJSXKLMDHDC-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-2-cyano-2-({[(4-methoxyphenyl)methoxy]carbonyl}amino)ethyl]phenyl (4-methoxyphenyl)methyl carbonate
• IUPAC Traditional name: 4-[(2S)-2-cyano-2-({[(4-methoxyphenyl)methoxy]carbonyl}amino)ethyl]phenyl (4-methoxyphenyl)methyl carbonate
• Synonyms: N,O-Bis(4-methoxybenzyloxycarbonyl)-(S)-2-amino-3-(4-hydroxyphenyl)propionitrile; N,O-双(4-甲氧基苄氧基羰基)-(S)-2-氨基-3-(4-羟苯基)丙腈

Database IDs

• CAS Number: 73148-72-8
• MDL Number: MFCD00075549
• PubChem SID: 162243143; 24863058
• PubChem CID: 16212376

CALCULATED PROPERTIES

• Acid pKa: 8.848359
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.933685
• LogD (pH = 7.4): 4.920419
• Log P: 4.9338574
• Molar Refractivity: 130.0706 cm^3
• Polarizability: 50.641247 Å^3
• Polar Surface Area: 116.11 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-112 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Linear Formula: CH3OC6H4CH2OCO2C6H4CH2CH(NHCO2CH2C6H4OCH3)CN

DETAILS

Sigma Aldrich - 370126

Packaging
100 mg in glass bottle