1-[(2R)-2-amino-3-methylbutanoyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 498142
• Molecular Formular: C17H23FN2O4
• Molecular Mass: 338.3739232
• Monoisotopic Mass: 338.16418545
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2c(F)cccc2)CC1)[C@H](N)C(C)C
• Canonical SMILES: CC([C@H](C(=O)N1CCC(CC1)(Oc1ccccc1F)C(=O)O)N)C
• InChI: InChI=1S/C17H23FN2O4/c1-11(2)14(19)15(21)20-9-7-17(8-10-20,16(22)23)24-13-6-4-3-5-12(13)18/h3-6,11,14H,7-10,19H2,1-2H3,(H,22,23)/t14-/m1/s1
• InChIKey: FKIPBZUMAIWHLH-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R)-2-amino-3-methylbutanoyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2R)-2-amino-3-methylbutanoyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• Synonyms: 4-(2-fluorophenoxy)-1-D-valylpiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5381055
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.81581247
• LogD (pH = 7.4): -0.8423917
• Log P: -0.81401384
• Molar Refractivity: 85.4335 cm^3
• Polarizability: 33.522408 Å^3
• Polar Surface Area: 92.86 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: 1.87
• LOG S: -3.26
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 5