(2S)-2-acetamido-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)pentanediamide

• ChemBase ID: 386712
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: C(=O)(N(Cc1sccc1)CCOC)[C@@H](NC(=O)C)CCC(=O)N
• Canonical SMILES: COCCN(C(=O)[C@@H](NC(=O)C)CCC(=O)N)Cc1cccs1
• InChI: InChI=1S/C15H23N3O4S/c1-11(19)17-13(5-6-14(16)20)15(21)18(7-8-22-2)10-12-4-3-9-23-12/h3-4,9,13H,5-8,10H2,1-2H3,(H2,16,20)(H,17,19)/t13-/m0/s1
• InChIKey: KGPNDYAOCSLCMO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)pentanediamide
• IUPAC Traditional name: (2S)-2-acetamido-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)pentanediamide
• Synonyms: (2S)-2-(acetylamino)-N~1~-(2-methoxyethyl)-N~1~-(2-thienylmethyl)pentanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.656399
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.68916965
• LogD (pH = 7.4): -0.6891717
• Log P: -0.6891695
• Molar Refractivity: 86.7153 cm^3
• Polarizability: 33.660038 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.99
• LOG S: -2.15
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 10