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

• ChemBase ID: 152670
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: CC(C)C(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)
• InChIKey: SZXBQTSZISFIAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-methylbutanoic acid
• Synonyms: Boc-DL-valine; Boc-DL-Val-OH; Boc-D-Valine; Boc-DL-Valine; Boc-DL-缬氨酸

Database IDs

• CAS Number: 22838-58-0; 54895-12-4
• MDL Number: MFCD00069973; MFCD00038282
• Beilstein Number: 9196510
• PubChem SID: 162246813; 24850338
• PubChem CID: 270655

CALCULATED PROPERTIES

• Acid pKa: 4.134047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.41959026
• LogD (pH = 7.4): -1.2763473
• Log P: 1.8008813
• Molar Refractivity: 54.3659 cm^3
• Polarizability: 21.639687 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

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%; 95%; 95+%
• Linear Formula: (CH3)3OCONHCH(COOH)CH(CH3)2

DETAILS

Sigma Aldrich - 17096

Packaging
10 g in poly bottle