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

• ChemBase ID: 142553
• Molecular Formular: C11H19NO6
• Molecular Mass: 261.27166
• Monoisotopic Mass: 261.12123733
• SMILES: CC(C)(C)OC(=O)N(CCC(=O)O)CCC(=O)O
• Canonical SMILES: O=C(N(CCC(=O)O)CCC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO6/c1-11(2,3)18-10(17)12(6-4-8(13)14)7-5-9(15)16/h4-7H2,1-3H3,(H,13,14)(H,15,16)
• InChIKey: NIFJJASPEGEHDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl](2-carboxyethyl)amino}propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)(2-carboxyethyl)amino]propanoic acid
• Synonyms: N-Boc-iminodipropionic acid; N-Boc-亚氨基二丙酸

Database IDs

• CAS Number: 143766-89-6
• MDL Number: MFCD11226793
• Beilstein Number: 5435573
• PubChem SID: 162236780
• PubChem CID: 15666718

CALCULATED PROPERTIES

• Acid pKa: 3.9472923
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.942203
• LogD (pH = 7.4): -5.3929334
• Log P: 0.52030665
• Molar Refractivity: 61.2565 cm^3
• Polarizability: 24.128103 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C11H19NO6

DETAILS

Sigma Aldrich - 711632

Packaging
500 mg in glass bottle