N-{2-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanamido]-4-methylphenyl}pentanamide

• ChemBase ID: 725945
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: C(=O)(Nc1c(NC(=O)CCCC)ccc(c1)C)[C@H](Cc1ncsc1)N
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)[C@H](Cc1cscn1)N)C
• InChI: InChI=1S/C18H24N4O2S/c1-3-4-5-17(23)21-15-7-6-12(2)8-16(15)22-18(24)14(19)9-13-10-25-11-20-13/h6-8,10-11,14H,3-5,9,19H2,1-2H3,(H,21,23)(H,22,24)/t14-/m0/s1
• InChIKey: LWYAQCVYASJOMA-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanamido]-4-methylphenyl}pentanamide
• IUPAC Traditional name: N-{2-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanamido]-4-methylphenyl}pentanamide
• Synonyms: N-(2-{[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino}-4-methylphenyl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.246761
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.35096353
• LogD (pH = 7.4): 2.028458
• Log P: 2.5413382
• Molar Refractivity: 101.7573 cm^3
• Polarizability: 38.125126 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.22
• LOG S: -2.87
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 8