2-[(4-hydroxy-4-methyloxan-3-yl)amino]acetic acid

• ChemBase ID: 180926
• Molecular Formular: C8H15NO4
• Molecular Mass: 189.209
• Monoisotopic Mass: 189.10010797
• SMILES: C1(C(NCC(=O)O)COCC1)(O)C
• Canonical SMILES: CC1(O)CCOCC1NCC(=O)O
• InChI: InChI=1S/C8H15NO4/c1-8(12)2-3-13-5-6(8)9-4-7(10)11/h6,9,12H,2-5H2,1H3,(H,10,11)
• InChIKey: CHRXIJXXDQWKCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-hydroxy-4-methyloxan-3-yl)amino]acetic acid
• IUPAC Traditional name: [(4-hydroxy-4-methyloxan-3-yl)amino]acetic acid

Database IDs

• PubChem SID: 164236836
• PubChem CID: 3799385

CALCULATED PROPERTIES

• Acid pKa: 1.8243909
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.6343772
• LogD (pH = 7.4): -3.637336
• Log P: -3.6344092
• Molar Refractivity: 44.9888 cm^3
• Polarizability: 18.189898 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds