(2S)-6-amino-2-{2-[(2,3-dimethylphenyl)carbamoyl]acetamido}hexanoic acid

• ChemBase ID: 694958
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)CC(=O)N[C@H](C(=O)O)CCCCN
• Canonical SMILES: Cc1c(NC(=O)CC(=O)N[C@H](C(=O)O)CCCCN)cccc1C
• InChI: InChI=1S/C17H25N3O4/c1-11-6-5-8-13(12(11)2)19-15(21)10-16(22)20-14(17(23)24)7-3-4-9-18/h5-6,8,14H,3-4,7,9-10,18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t14-/m0/s1
• InChIKey: HGUYOOBLICSMJE-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4323835
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.80404276
• LogD (pH = 7.4): -0.80164576
• Log P: -0.80131745
• Molar Refractivity: 91.9571 cm^3
• Polarizability: 34.909008 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -1.36
• LOG S: -1.79
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 9