2-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)amino]-2-(furan-2-yl)acetic acid

• ChemBase ID: 142929
• Molecular Formular: C13H20N2O5
• Molecular Mass: 284.3083
• Monoisotopic Mass: 284.13722175
• SMILES: CC(C)(C)OC(=O)NCCNC(c1ccco1)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NCCNC(c1ccco1)C(=O)O
• InChI: InChI=1S/C13H20N2O5/c1-13(2,3)20-12(18)15-7-6-14-10(11(16)17)9-5-4-8-19-9/h4-5,8,10,14H,6-7H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: ONFTXSIYQYEFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)amino]-2-(furan-2-yl)acetic acid
• IUPAC Traditional name: ({2-[(tert-butoxycarbonyl)amino]ethyl}amino)(furan-2-yl)acetic acid
• Synonyms: 2-(2-N-Boc-aminoethylamino)-2-(2-furanyl)acetic acid; 2-(2-N-Boc-氨基乙基氨基)-2-(2-呋喃)乙酸

Database IDs

• CAS Number: 871125-85-8
• MDL Number: MFCD07784424
• PubChem SID: 162237155; 24884448
• PubChem CID: 16218101

CALCULATED PROPERTIES

• Acid pKa: 1.3588959
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4856697
• LogD (pH = 7.4): -1.6149089
• Log P: -1.4843671
• Molar Refractivity: 70.3496 cm^3
• Polarizability: 27.807682 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-166 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H20N2O5

DETAILS

Sigma Aldrich - 659819

Packaging
1, 5 g in glass bottle