methyl (2S,3S)-2-({4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxyphenyl}formamido)-3-methylpentanoate

• ChemBase ID: 774052
• Molecular Formular: C22H32N2O6
• Molecular Mass: 420.49928
• Monoisotopic Mass: 420.22603675
• SMILES: N(C(=O)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC)[C@H](C(=O)OC)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C22H32N2O6/c1-6-14(2)20(22(27)29-5)23-21(26)16-7-8-18(19(13-16)28-4)30-17-9-11-24(12-10-17)15(3)25/h7-8,13-14,17,20H,6,9-12H2,1-5H3,(H,23,26)/t14-,20-/m0/s1
• InChIKey: CYFQACIFEGDAHE-XOBRGWDASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S)-2-({4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxyphenyl}formamido)-3-methylpentanoate
• IUPAC Traditional name: methyl (2S,3S)-2-({4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxyphenyl}formamido)-3-methylpentanoate
• Synonyms: methyl N-{4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxybenzoyl}-L-isoleucinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.723478
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5106255
• LogD (pH = 7.4): 1.5106256
• Log P: 1.5106256
• Molar Refractivity: 111.626 cm^3
• Polarizability: 43.439117 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.39
• LOG S: -3.94
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 6