(2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(furan-2-yl)methyl]propanoic acid

• ChemBase ID: 810126
• Molecular Formular: C13H19NO5
• Molecular Mass: 269.29366
• Monoisotopic Mass: 269.12632271
• SMILES: C(=O)([C@@H](Cc1occc1)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H](C(=O)O)Cc1ccco1
• InChI: InChI=1S/C13H19NO5/c1-13(2,3)19-12(17)14-8-9(11(15)16)7-10-5-4-6-18-10/h4-6,9H,7-8H2,1-3H3,(H,14,17)(H,15,16)/t9-/m0/s1
• InChIKey: AQQFIVOEEBFDFD-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(furan-2-yl)methyl]propanoic acid
• IUPAC Traditional name: (2S)-3-[(tert-butoxycarbonyl)amino]-2-(furan-2-ylmethyl)propanoic acid
• Synonyms: (S)-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-3-FURAN-2-YL-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.5296645
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5940193
• LogD (pH = 7.4): -1.177508
• Log P: 1.6073327
• Molar Refractivity: 67.3912 cm^3
• Polarizability: 26.281816 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%