methyl (2S)-3-[(tert-butyldimethylsilyl)oxy]-2-(dibenzylamino)propanoate

• ChemBase ID: 136721
• Molecular Formular: C24H35NO3Si
• Molecular Mass: 413.6251
• Monoisotopic Mass: 413.23862052
• SMILES: CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)OC)N(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](N(Cc1ccccc1)Cc1ccccc1)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C24H35NO3Si/c1-24(2,3)29(5,6)28-19-22(23(26)27-4)25(17-20-13-9-7-10-14-20)18-21-15-11-8-12-16-21/h7-16,22H,17-19H2,1-6H3/t22-/m0/s1
• InChIKey: DJPQQPSBLOWFTI-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-[(tert-butyldimethylsilyl)oxy]-2-(dibenzylamino)propanoate
• IUPAC Traditional name: methyl (2S)-3-[(tert-butyldimethylsilyl)oxy]-2-(dibenzylamino)propanoate
• Synonyms: (S)-2-Dibenzylamino-3-(t-butyldimethylsilyloxypropionic acid methyl ester; N,N-Dibenzyl-O-(t-butyldimethylsilyl)-L-serine methyl ester; (S)-2-二苄基氨基-3-(叔丁基二甲基硅氧基)丙酸甲酯; N,N-二苄基-O-(叔丁基二甲基硅烷)-L-丝氨酸甲酯

Database IDs

• CAS Number: 352530-50-8
• MDL Number: MFCD03427043
• PubChem SID: 24878445; 162230991
• PubChem CID: 11350497

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.192232
• LogD (pH = 7.4): 5.590598
• Log P: 5.599
• Molar Refractivity: 115.9527 cm^3
• Polarizability: 47.946033 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 100 °C; 212 °F
• Density: 1.046 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5160(lit.)
• Optical Rotation: [α]20/D -53°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (CH3)3CSi(CH3)2OCH2CH[N(CH2C6H5)2]CO2CH3