(2S)-2-[(2-ethoxyphenyl)formamido]-3-methylbutanoic acid

• ChemBase ID: 280363
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: C(=O)(N[C@H](C(=O)O)C(C)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C14H19NO4/c1-4-19-11-8-6-5-7-10(11)13(16)15-12(9(2)3)14(17)18/h5-9,12H,4H2,1-3H3,(H,15,16)(H,17,18)/t12-/m0/s1
• InChIKey: NLRQXJDJAMCDTH-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2-ethoxyphenyl)formamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(2-ethoxyphenyl)formamido]-3-methylbutanoic acid
• Synonyms: (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD08483769
• PubChem SID: 180665894
• PubChem CID: 2302914

CALCULATED PROPERTIES

• Acid pKa: 3.7058518
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.38777333
• LogD (pH = 7.4): -1.1221709
• Log P: 2.1809416
• Molar Refractivity: 70.819 cm^3
• Polarizability: 27.274475 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.551

Product Information

• Purity: 95%