3-amino-3-(2,2-dimethyloxan-4-yl)propanoic acid

• ChemBase ID: 119220
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: C(C(=O)O)C(C1CC(OCC1)(C)C)N
• Canonical SMILES: OC(=O)CC(C1CCOC(C1)(C)C)N
• InChI: InChI=1S/C10H19NO3/c1-10(2)6-7(3-4-14-10)8(11)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)
• InChIKey: UUQQVXFKLASVTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(2,2-dimethyloxan-4-yl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(2,2-dimethyloxan-4-yl)propanoic acid
• Synonyms: 3-amino-3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)propanoic acid

Database IDs

• PubChem SID: 162107520
• PubChem CID: 4370912

CALCULATED PROPERTIES

• Acid pKa: 4.146989
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0098798
• LogD (pH = 7.4): -1.9947553
• Log P: -1.9948953
• Molar Refractivity: 52.7235 cm^3
• Polarizability: 21.174732 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds