2-{[(tert-butoxy)carbonyl](carboxymethyl)amino}acetic acid

• ChemBase ID: 38747
• Molecular Formular: C9H15NO6
• Molecular Mass: 233.2185
• Monoisotopic Mass: 233.08993721
• SMILES: C(N(CC(=O)O)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(N(CC(=O)O)CC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C9H15NO6/c1-9(2,3)16-8(15)10(4-6(11)12)5-7(13)14/h4-5H2,1-3H3,(H,11,12)(H,13,14)
• InChIKey: QPGIJQUTGABQLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl](carboxymethyl)amino}acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)(carboxymethyl)amino]acetic acid
• Synonyms: N-Boc-iminodiacetic acid; Boc-iminodiacetic acid; 2,2'-((tert-Butoxycarbonyl)azanediyl)diacetic acid; N-Boc-亚氨基二乙酸

Database IDs

• CAS Number: 56074-20-5
• MDL Number: MFCD00800351
• Beilstein Number: 4435233
• PubChem SID: 161002054; 24871667
• PubChem CID: 2755971

CALCULATED PROPERTIES

• Acid pKa: 3.3724186
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5009427
• LogD (pH = 7.4): -6.5169563
• Log P: 0.046281204
• Molar Refractivity: 51.8577 cm^3
• Polarizability: 20.511183 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 6
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (HPLC); 95+%
• Empirical Formula (Hill Notation): C9H15NO6

DETAILS

Sigma Aldrich - 47997

Other Notes
Building block for preparing chemical libraries1
Packaging
5 g in poly bottle