(2S)-2-[(4-methyl-1,3-thiazol-5-yl)formamido]-3-phenylpropanamide

• ChemBase ID: 454491
• Molecular Formular: C14H15N3O2S
• Molecular Mass: 289.3528
• Monoisotopic Mass: 289.08849774
• SMILES: c1(C(=O)N[C@H](C(=O)N)Cc2ccccc2)c(ncs1)C
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C14H15N3O2S/c1-9-12(20-8-16-9)14(19)17-11(13(15)18)7-10-5-3-2-4-6-10/h2-6,8,11H,7H2,1H3,(H2,15,18)(H,17,19)/t11-/m0/s1
• InChIKey: HDVJNFKYVSSAQN-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4-methyl-1,3-thiazol-5-yl)formamido]-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-[(4-methyl-1,3-thiazol-5-yl)formamido]-3-phenylpropanamide
• Synonyms: N-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-L-phenylalaninamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 0.73
• LOG S: -2.1
• Polar Surface Area: 85.08 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.478983
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8662814
• LogD (pH = 7.4): 0.86629534
• Log P: 0.8662959
• Molar Refractivity: 76.6368 cm^3
• Polarizability: 29.080269 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 5