3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzoic acid

• ChemBase ID: 623220
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: N([C@@H]1[C@@H](O)COC1)(Cc1cc(C(=O)O)ccc1)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H19NO4/c1-2-15(12-8-19-9-13(12)16)7-10-4-3-5-11(6-10)14(17)18/h3-6,12-13,16H,2,7-9H2,1H3,(H,17,18)/t12-,13-/m0/s1
• InChIKey: UIYFCTRLOXDNIG-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzoic acid
• IUPAC Traditional name: 3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzoic acid
• Synonyms: 3-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.61882
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.585911
• LogD (pH = 7.4): -1.6165843
• Log P: -1.5837157
• Molar Refractivity: 71.3127 cm^3
• Polarizability: 27.670252 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.39
• LOG S: -2.32
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5