(2S)-2-{[3-(3-hydroxy-3-methylbutyl)phenyl]formamido}propanamide

• ChemBase ID: 421741
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: C(=O)(N[C@H](C(=O)N)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C15H22N2O3/c1-10(13(16)18)17-14(19)12-6-4-5-11(9-12)7-8-15(2,3)20/h4-6,9-10,20H,7-8H2,1-3H3,(H2,16,18)(H,17,19)/t10-/m0/s1
• InChIKey: DNAHYJNXXDURTA-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[3-(3-hydroxy-3-methylbutyl)phenyl]formamido}propanamide
• IUPAC Traditional name: (2S)-2-{[3-(3-hydroxy-3-methylbutyl)phenyl]formamido}propanamide
• Synonyms: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-3-(3-hydroxy-3-methylbutyl)benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.859456
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9503988
• LogD (pH = 7.4): 0.9503989
• Log P: 0.9503989
• Molar Refractivity: 77.6627 cm^3
• Polarizability: 29.65487 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.84
• LOG S: -1.95
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6