2-amino-2-(5-methyl-2,5-dihydrofuran-2-yl)acetic acid

• ChemBase ID: 127498
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: CC1C=CC(O1)C(C(=O)O)N
• Canonical SMILES: CC1OC(C=C1)C(C(=O)O)N
• InChI: InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)
• InChIKey: PNOKUGWGMLEAPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(5-methyl-2,5-dihydrofuran-2-yl)acetic acid
• IUPAC Traditional name: furanomycin
• Synonyms: Furanomycin

Database IDs

• CAS Number: 18455-25-9
• PubChem SID: 162221817
• PubChem CID: 272104; 73423
• Wikipedia Title: Furanomycin

CALCULATED PROPERTIES

• Acid pKa: 2.2214935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.411679
• LogD (pH = 7.4): -2.4262784
• Log P: -2.4119644
• Molar Refractivity: 39.2308 cm^3
• Polarizability: 15.437144 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 305.6°C
• Density: 1.238 g/mL