(2S)-3-methyl-2-[(3,4,5-trimethoxyphenyl)formamido]butanoic acid

• ChemBase ID: 119230
• Molecular Formular: C15H21NO6
• Molecular Mass: 311.33034
• Monoisotopic Mass: 311.1368874
• SMILES: N(C(=O)c1cc(c(c(c1)OC)OC)OC)[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C15H21NO6/c1-8(2)12(15(18)19)16-14(17)9-6-10(20-3)13(22-5)11(7-9)21-4/h6-8,12H,1-5H3,(H,16,17)(H,18,19)/t12-/m0/s1
• InChIKey: QTUHHHIOMGXNRY-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[(3,4,5-trimethoxyphenyl)formamido]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[(3,4,5-trimethoxyphenyl)formamido]butanoic acid
• Synonyms: (S)-3-methyl-2-(3,4,5-trimethoxybenzamido)butanoic acid; (2S)-3-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD07636764
• PubChem SID: 162107792
• PubChem CID: 697508

CALCULATED PROPERTIES

• Acid pKa: 3.1736693
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.79326594
• LogD (pH = 7.4): -1.9411815
• Log P: 1.5087912
• Molar Refractivity: 78.9968 cm^3
• Polarizability: 30.541138 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.376

Product Information

• Purity: 95%