(3S)-3-amino-3-[(3-phenylprop-2-yn-1-yl)(propyl)carbamoyl]propanoic acid

• ChemBase ID: 606560
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: C(=O)([C@H](CC(=O)O)N)N(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)[C@H](CC(=O)O)N)CC#Cc1ccccc1
• InChI: InChI=1S/C16H20N2O3/c1-2-10-18(16(21)14(17)12-15(19)20)11-6-9-13-7-4-3-5-8-13/h3-5,7-8,14H,2,10-12,17H2,1H3,(H,19,20)/t14-/m0/s1
• InChIKey: WXOXCZSOMDQRJY-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-[(3-phenylprop-2-yn-1-yl)(propyl)carbamoyl]propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-[(3-phenylprop-2-yn-1-yl)(propyl)carbamoyl]propanoic acid
• Synonyms: (3S)-3-amino-4-oxo-4-[(3-phenylprop-2-yn-1-yl)(propyl)amino]butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4734645
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.76735216
• LogD (pH = 7.4): -0.7937281
• Log P: -0.7658977
• Molar Refractivity: 77.6654 cm^3
• Polarizability: 30.887905 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.88
• LOG S: -1.86
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 8