(2R)-2-{[(tert-butoxy)carbonyl](methyl)amino}propanoic acid

• ChemBase ID: 39511
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: N([C@H](C)C(=O)O)(C)C(=O)OC(C)(C)C
• Canonical SMILES: C[C@@H](N(C(=O)OC(C)(C)C)C)C(=O)O
• InChI: InChI=1S/C9H17NO4/c1-6(7(11)12)10(5)8(13)14-9(2,3)4/h6H,1-5H3,(H,11,12)/t6-/m1/s1
• InChIKey: VLHQXRIIQSTJCQ-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl](methyl)amino}propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)(methyl)amino]propanoic acid
• Synonyms: Boc-Nalpha-methyl-D-alanine; Boc-N-methyl-D-alanine; Boc-N-Me-D-Ala-OH; Boc-N-甲基-D-丙氨酸

Database IDs

• CAS Number: 19914-38-6
• MDL Number: MFCD00063137
• Beilstein Number: 3606540
• PubChem SID: 161002818; 24849148
• PubChem CID: 16211306

CALCULATED PROPERTIES

• Acid pKa: 4.06867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3066129
• LogD (pH = 7.4): -1.9813066
• Log P: 1.1370622
• Molar Refractivity: 50.267 cm^3
• Polarizability: 19.816086 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C9H17NO4

DETAILS

Sigma Aldrich - 15159

Packaging
1 g in poly tube