(2S)-3-(4-hydroxyphenyl)-2-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]formamido}propanoic acid

• ChemBase ID: 439411
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1[nH]nc(c1)c1cccn1C)Cc1ccc(cc1)O
• InChI: InChI=1S/C18H18N4O4/c1-22-8-2-3-16(22)13-10-14(21-20-13)17(24)19-15(18(25)26)9-11-4-6-12(23)7-5-11/h2-8,10,15,23H,9H2,1H3,(H,19,24)(H,20,21)(H,25,26)/t15-/m0/s1
• InChIKey: XUKXVDUIFCGMPQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]formamido}propanoic acid
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-{[5-(1-methylpyrrol-2-yl)-2H-pyrazol-3-yl]formamido}propanoic acid
• Synonyms: N-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-L-tyrosine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.428182
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.13434823
• LogD (pH = 7.4): -1.4759791
• Log P: 1.9278929
• Molar Refractivity: 95.0736 cm^3
• Polarizability: 36.640007 Å^3
• Polar Surface Area: 120.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.22
• LOG S: -2.7
• Polar Surface Area: 120.24 Å^2
• Rotatable Bonds: 6