(2S,3R)-3-hydroxy-2-({[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl}amino)butanamide

• ChemBase ID: 569163
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: [C@@H](NCc1cc(c(OC(C)C)cc1)CC=C)(C(=O)N)[C@H](O)C
• Canonical SMILES: C=CCc1cc(CN[C@H](C(=O)N)[C@H](O)C)ccc1OC(C)C
• InChI: InChI=1S/C17H26N2O3/c1-5-6-14-9-13(7-8-15(14)22-11(2)3)10-19-16(12(4)20)17(18)21/h5,7-9,11-12,16,19-20H,1,6,10H2,2-4H3,(H2,18,21)/t12-,16+/m1/s1
• InChIKey: BJITVRUGRDIEBR-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-hydroxy-2-({[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl}amino)butanamide
• IUPAC Traditional name: (2S,3R)-3-hydroxy-2-({[4-isopropoxy-3-(prop-2-en-1-yl)phenyl]methyl}amino)butanamide
• Synonyms: (2S,3R)-2-[(3-allyl-4-isopropoxybenzyl)amino]-3-hydroxybutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.656424
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3972926
• LogD (pH = 7.4): 1.3124567
• Log P: 1.855347
• Molar Refractivity: 87.5871 cm^3
• Polarizability: 34.36619 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.72
• LOG S: -2.9
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 9