(2R)-3-{[(tert-butoxy)carbonyl]amino}-2-methylpropanoic acid

• ChemBase ID: 151564
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: C[C@H](CNC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: C[C@@H](C(=O)O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO4/c1-6(7(11)12)5-10-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m1/s1
• InChIKey: GDQRNRYMFXDGMS-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-{[(tert-butoxy)carbonyl]amino}-2-methylpropanoic acid
• IUPAC Traditional name: (2R)-3-[(tert-butoxycarbonyl)amino]-2-methylpropanoic acid
• Synonyms: (R)-Boc-β2-Homoala-OH; (R)-3-(Boc-amino)-2-methylpropionic acid; (R)-Boc-β2-高丙氨酸; (R)-3-(Boc-氨基)-2-甲基丙酸

Database IDs

• CAS Number: 132696-45-8
• MDL Number: MFCD04040053
• Beilstein Number: 7202037
• PubChem SID: 162245717; 24887388
• PubChem CID: 11041840

CALCULATED PROPERTIES

• Acid pKa: 4.48131
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.06754203
• LogD (pH = 7.4): -1.6994121
• Log P: 1.1246208
• Molar Refractivity: 50.1503 cm^3
• Polarizability: 19.816086 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 °C(lit.)
• Optical Rotation: [α]20/D -12±2°, c = 1% in DMF

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 78953

Packaging
500 mg in poly tube