(2S)-3-(4-hydroxyphenyl)-2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)formamido]propanoic acid

• ChemBase ID: 421161
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c1(C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)O)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C17H21N3O4/c1-3-8-20-10-14(11(2)19-20)16(22)18-15(17(23)24)9-12-4-6-13(21)7-5-12/h4-7,10,15,21H,3,8-9H2,1-2H3,(H,18,22)(H,23,24)/t15-/m0/s1
• InChIKey: VJEKOCHGQZHQTQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4271593
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.20133096
• LogD (pH = 7.4): -1.5204371
• Log P: 1.6931195
• Molar Refractivity: 99.979 cm^3
• Polarizability: 33.471153 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.5
• LOG S: -2.32
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 7