(3R)-3-{[(tert-butoxy)carbonyl]amino}-4-(furan-2-yl)butanoic acid

• ChemBase ID: 39295
• Molecular Formular: C13H19NO5
• Molecular Mass: 269.29366
• Monoisotopic Mass: 269.12632271
• SMILES: C([C@H](CC(=O)O)NC(=O)OC(C)(C)C)c1occc1
• Canonical SMILES: OC(=O)C[C@@H](Cc1ccco1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H19NO5/c1-13(2,3)19-12(17)14-9(8-11(15)16)7-10-5-4-6-18-10/h4-6,9H,7-8H2,1-3H3,(H,14,17)(H,15,16)/t9-/m1/s1
• InChIKey: WFTLLVUGUYBNDJ-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-{[(tert-butoxy)carbonyl]amino}-4-(furan-2-yl)butanoic acid
• IUPAC Traditional name: (3R)-3-[(tert-butoxycarbonyl)amino]-4-(furan-2-yl)butanoic acid
• Synonyms: Boc-(R)-3-amino-4-(2-furyl)-butyric acid

Database IDs

• CAS Number: 270596-33-3
• MDL Number: MFCD01860993
• PubChem SID: 161002602
• PubChem CID: 7009857

CALCULATED PROPERTIES

• Acid pKa: 4.5790925
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5170333
• LogD (pH = 7.4): -1.2578845
• Log P: 1.4860811
• Molar Refractivity: 67.1149 cm^3
• Polarizability: 26.281742 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false