(2S,4S)-4-amino-1-{2-[(3-methoxyphenyl)sulfanyl]acetyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 848095
• Molecular Formular: C14H18N2O4S
• Molecular Mass: 310.36872
• Monoisotopic Mass: 310.09872807
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)C(=O)CSc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1C[C@H](C[C@H]1C(=O)O)N
• InChI: InChI=1S/C14H18N2O4S/c1-20-10-3-2-4-11(6-10)21-8-13(17)16-7-9(15)5-12(16)14(18)19/h2-4,6,9,12H,5,7-8,15H2,1H3,(H,18,19)/t9-,12-/m0/s1
• InChIKey: FNHFHFWATDFLPC-CABZTGNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{2-[(3-methoxyphenyl)sulfanyl]acetyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-{2-[(3-methoxyphenyl)sulfanyl]acetyl}pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-{[(3-methoxyphenyl)thio]acetyl}-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1267989
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1721067
• LogD (pH = 7.4): -2.1748388
• Log P: -2.1711833
• Molar Refractivity: 79.4742 cm^3
• Polarizability: 31.347519 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: 0.6
• LOG S: -1.98
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 5