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

• ChemBase ID: 141787
• Molecular Formular: C17H30N2O8
• Molecular Mass: 390.4287
• Monoisotopic Mass: 390.20021593
• SMILES: CC(C)(C)OC(=O)N(CC(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CN(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H30N2O8/c1-15(2,3)25-12(22)18(10-11(20)21)19(13(23)26-16(4,5)6)14(24)27-17(7,8)9/h10H2,1-9H3,(H,20,21)
• InChIKey: FSRNHDLQBNOYJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({bis[(tert-butoxy)carbonyl]amino}[(tert-butoxy)carbonyl]amino)acetic acid
• IUPAC Traditional name: {[bis(tert-butoxycarbonyl)amino](tert-butoxycarbonyl)amino}acetic acid
• Synonyms: Tri-tert-butyl N-(carboxymethyl)hydrazinetricarboxylate; tri-Boc-hydrazinoacetic acid; Tri-Boc-hydrazinoacetic acid; 三-叔丁基N-(羧甲基)肼三羧酸酯; 三叔丁氧羰基肼基乙酸; 三-Boc-肼基乙酸

Database IDs

• CAS Number: 261380-41-0
• MDL Number: MFCD06201012
• PubChem SID: 24885867; 162236021
• PubChem CID: 9930318

CALCULATED PROPERTIES

• Acid pKa: 3.8785927
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4639469
• LogD (pH = 7.4): -0.13423714
• Log P: 3.0902824
• Molar Refractivity: 94.1666 cm^3
• Polarizability: 37.343643 Å^3
• Polar Surface Area: 122.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-115 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (N)
• Empirical Formula (Hill Notation): C17H30N2O8

DETAILS

Sigma Aldrich - 68972

Packaging
1 g in poly tube