(2S,4S)-4-amino-1-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 506345
• Molecular Formular: C16H22N2O3S
• Molecular Mass: 322.42248
• Monoisotopic Mass: 322.13511357
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)C(=O)CSCc1cc(cc(c1)C)C
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C(=O)CSCc1cc(C)cc(c1)C)C(=O)O
• InChI: InChI=1S/C16H22N2O3S/c1-10-3-11(2)5-12(4-10)8-22-9-15(19)18-7-13(17)6-14(18)16(20)21/h3-5,13-14H,6-9,17H2,1-2H3,(H,20,21)/t13-,14-/m0/s1
• InChIKey: JQZUGWDLUSFURS-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-{[(3,5-dimethylbenzyl)thio]acetyl}-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5452738
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7471579
• LogD (pH = 7.4): -0.74746746
• Log P: -0.74456143
• Molar Refractivity: 87.83 cm^3
• Polarizability: 34.18164 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -3.15
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 5