(2S)-2-[(3,5-dimethoxyphenyl)formamido]-3-methylbutanoic acid

• ChemBase ID: 280388
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: N(C(=O)c1cc(cc(c1)OC)OC)[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C14H19NO5/c1-8(2)12(14(17)18)15-13(16)9-5-10(19-3)7-11(6-9)20-4/h5-8,12H,1-4H3,(H,15,16)(H,17,18)/t12-/m0/s1
• InChIKey: GIFFRTRRFQTLQS-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(3,5-dimethoxyphenyl)formamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(3,5-dimethoxyphenyl)formamido]-3-methylbutanoic acid
• Synonyms: (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD08483794
• PubChem SID: 180665919
• PubChem CID: 2341116

CALCULATED PROPERTIES

• Acid pKa: 3.4376783
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3850687
• LogD (pH = 7.4): -1.7266251
• Log P: 1.6664624
• Molar Refractivity: 72.5336 cm^3
• Polarizability: 27.98788 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.12

Product Information

• Purity: 95%