methyl (2S)-2-{[3-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]formamido}propanoate

• ChemBase ID: 863425
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: C(=O)(N[C@H](C(=O)OC)C)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cccc(c1)C#CC(O)(C)C)C
• InChI: InChI=1S/C16H19NO4/c1-11(15(19)21-4)17-14(18)13-7-5-6-12(10-13)8-9-16(2,3)20/h5-7,10-11,20H,1-4H3,(H,17,18)/t11-/m0/s1
• InChIKey: PJEROWHTAPYMAA-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[3-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]formamido}propanoate
• IUPAC Traditional name: methyl (2S)-2-{[3-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]formamido}propanoate
• Synonyms: methyl (2S)-2-{[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]amino}propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6759405
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6438496
• LogD (pH = 7.4): 1.6438495
• Log P: 1.6438497
• Molar Refractivity: 76.8855 cm^3
• Polarizability: 30.033598 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.91
• LOG S: -2.09
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6