(2S)-4-carbamoyl-2-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}butanoic acid

• ChemBase ID: 337588
• Molecular Formular: C14H22N4O4
• Molecular Mass: 310.34888
• Monoisotopic Mass: 310.1641052
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N[C@H](C(=O)O)CCC(=O)N
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N[C@H](C(=O)O)CCC(=O)N)C)C
• InChI: InChI=1S/C14H22N4O4/c1-8(2)6-9-7-11(18(3)17-9)13(20)16-10(14(21)22)4-5-12(15)19/h7-8,10H,4-6H2,1-3H3,(H2,15,19)(H,16,20)(H,21,22)/t10-/m0/s1
• InChIKey: KVFXSNGZBZEVIQ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-carbamoyl-2-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}butanoic acid
• IUPAC Traditional name: (2S)-4-carbamoyl-2-{[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]formamido}butanoic acid
• Synonyms: N~2~-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-L-glutamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3671722
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2926233
• LogD (pH = 7.4): -3.5701165
• Log P: -0.3474119
• Molar Refractivity: 90.3731 cm^3
• Polarizability: 30.08651 Å^3
• Polar Surface Area: 127.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.72
• LOG S: -2.16
• Polar Surface Area: 127.31 Å^2
• Rotatable Bonds: 8