methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxypropanoate

• ChemBase ID: 148474
• Molecular Formular: C9H17NO5
• Molecular Mass: 219.23498
• Monoisotopic Mass: 219.11067265
• SMILES: CC(C)(C)OC(=O)N[C@@H](CO)C(=O)OC
• Canonical SMILES: OC[C@@H](C(=O)OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO5/c1-9(2,3)15-8(13)10-6(5-11)7(12)14-4/h6,11H,5H2,1-4H3,(H,10,13)/t6-/m0/s1
• InChIKey: SANNKFASHWONFD-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxypropanoate
• IUPAC Traditional name: methyl (2S)-2-[(tert-butoxycarbonyl)amino]-3-hydroxypropanoate
• Synonyms: N-(tert-Butoxycarbonyl)-L-serine methyl ester; Boc-L-serine methyl ester; Boc-Ser-OMe; Boc-Ser-OMe; N-(叔丁氧羰基)-L-丝氨酸甲酯; Boc-L-丝氨酸甲酯

Database IDs

• CAS Number: 2766-43-0
• MDL Number: MFCD00191869
• Beilstein Number: 3545389
• PubChem SID: 162242649; 24865529
• PubChem CID: 7019177

CALCULATED PROPERTIES

• Acid pKa: 13.126097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.012370152
• LogD (pH = 7.4): 0.012369436
• Log P: 0.012370162
• Molar Refractivity: 51.6831 cm^3
• Polarizability: 20.737991 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.082 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.452(lit.)
• Optical Rotation: [α]20/D -18°, c = 5 in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥98.0% (TLC); 95%; 95+%
• Grade: purum
• Linear Formula: HOCH2CH[NHCO2C(CH3)3]CO2CH3

DETAILS

Sigma Aldrich - 410489

Packaging
1, 10 g in glass bottle