(2S)-2-{2-[(2-ethoxyphenyl)carbamoyl]acetamido}-3-methylbutanoic acid

• ChemBase ID: 337210
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: C(=O)(N[C@H](C(=O)O)C(C)C)CC(=O)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C16H22N2O5/c1-4-23-12-8-6-5-7-11(12)17-13(19)9-14(20)18-15(10(2)3)16(21)22/h5-8,10,15H,4,9H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t15-/m0/s1
• InChIKey: STMQSLWWWRMOBG-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(2-ethoxyphenyl)carbamoyl]acetamido}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(2-ethoxyphenyl)carbamoyl]acetamido}-3-methylbutanoic acid
• Synonyms: (2S)-2-({3-[(2-ethoxyphenyl)amino]-3-oxopropanoyl}amino)-3-methylbutanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4008322
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.43348077
• LogD (pH = 7.4): -1.7494148
• Log P: 1.6532975
• Molar Refractivity: 84.7699 cm^3
• Polarizability: 32.40745 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.85
• LOG S: -3.13
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 8