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

• ChemBase ID: 152669
• Molecular Formular: C9H17NO5
• Molecular Mass: 219.23498
• Monoisotopic Mass: 219.11067265
• SMILES: CC(C)(C)OC(=O)N(C)[C@@H](CO)C(=O)O
• Canonical SMILES: OC[C@H](N(C(=O)OC(C)(C)C)C)C(=O)O
• InChI: InChI=1S/C9H17NO5/c1-9(2,3)15-8(14)10(4)6(5-11)7(12)13/h6,11H,5H2,1-4H3,(H,12,13)/t6-/m0/s1
• InChIKey: NJQGIDVCNBZXLG-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-3-hydroxypropanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)(methyl)amino]-3-hydroxypropanoic acid
• Synonyms: Boc-N-methyl-L-serine; Boc-N-Me-Ser-OH; Boc-N-甲基-L-丝氨酸

Database IDs

• CAS Number: 101772-29-6
• MDL Number: MFCD00037249
• Beilstein Number: 8685334
• PubChem SID: 24849540; 162246812
• PubChem CID: 7009594

CALCULATED PROPERTIES

• Acid pKa: 3.8605366
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5536011
• LogD (pH = 7.4): -3.14338
• Log P: 0.090152174
• Molar Refractivity: 51.8107 cm^3
• Polarizability: 20.503893 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-87 °C
• Optical Rotation: [α]20/D -33±2°, c = 1% in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C9H17NO5

DETAILS

Sigma Aldrich - 15552

Packaging
1 g in poly bottle