(2S)-4-methyl-2-({2-[(thiophen-2-ylmethyl)amino]phenyl}formamido)pentanamide

• ChemBase ID: 500277
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: C(=O)(c1c(NCc2sccc2)cccc1)N[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)c1ccccc1NCc1cccs1)C
• InChI: InChI=1S/C18H23N3O2S/c1-12(2)10-16(17(19)22)21-18(23)14-7-3-4-8-15(14)20-11-13-6-5-9-24-13/h3-9,12,16,20H,10-11H2,1-2H3,(H2,19,22)(H,21,23)/t16-/m0/s1
• InChIKey: DPDCJRSSYLTYTF-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-({2-[(thiophen-2-ylmethyl)amino]phenyl}formamido)pentanamide
• IUPAC Traditional name: (2S)-4-methyl-2-({2-[(thiophen-2-ylmethyl)amino]phenyl}formamido)pentanamide
• Synonyms: N-[(1S)-1-(aminocarbonyl)-3-methylbutyl]-2-[(2-thienylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.272713
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.3015482
• LogD (pH = 7.4): 3.301609
• Log P: 3.30161
• Molar Refractivity: 97.8037 cm^3
• Polarizability: 36.654106 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.85
• LOG S: -4.15
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 8