(2S)-2-[(2,2-dimethyloxan-4-yl)formamido]-2-phenylacetic acid

• ChemBase ID: 219744
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: N(C(=O)C1CC(OCC1)(C)C)[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)[C@H](c1ccccc1)NC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C16H21NO4/c1-16(2)10-12(8-9-21-16)14(18)17-13(15(19)20)11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3,(H,17,18)(H,19,20)/t12?,13-/m0/s1
• InChIKey: GBFYKOUNVPMQMK-ABLWVSNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2,2-dimethyloxan-4-yl)formamido]-2-phenylacetic acid
• IUPAC Traditional name: (S)-[(2,2-dimethyloxan-4-yl)formamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164275654
• PubChem CID: 16409636

CALCULATED PROPERTIES

• Acid pKa: 3.949124
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1675553
• LogD (pH = 7.4): -1.4615728
• Log P: 1.725958
• Molar Refractivity: 77.6128 cm^3
• Polarizability: 30.445354 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds