(2S)-6-amino-2-[2-(2,3,6-trimethylphenoxy)acetamido]hexanoic acid

• ChemBase ID: 829661
• Molecular Formular: C17H26N2O4
• Molecular Mass: 322.39934
• Monoisotopic Mass: 322.18925732
• SMILES: c1(c(c(ccc1C)C)C)OCC(=O)N[C@H](C(=O)O)CCCCN
• Canonical SMILES: NCCCC[C@@H](C(=O)O)NC(=O)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C17H26N2O4/c1-11-7-8-12(2)16(13(11)3)23-10-15(20)19-14(17(21)22)6-4-5-9-18/h7-8,14H,4-6,9-10,18H2,1-3H3,(H,19,20)(H,21,22)/t14-/m0/s1
• InChIKey: MLEBGJKYKDEJPG-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-amino-2-[2-(2,3,6-trimethylphenoxy)acetamido]hexanoic acid
• IUPAC Traditional name: (2S)-6-amino-2-[2-(2,3,6-trimethylphenoxy)acetamido]hexanoic acid
• Synonyms: (2S)-6-amino-2-{[(2,3,6-trimethylphenoxy)acetyl]amino}hexanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6603918
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.1023416
• LogD (pH = 7.4): -0.09786834
• Log P: -0.09758077
• Molar Refractivity: 88.339 cm^3
• Polarizability: 34.29561 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.4
• LOG S: -1.89
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 9