3-methyl-2-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}butanoic acid

• ChemBase ID: 265063
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: n1c(csc1C)CNC(C(=O)O)C(C)C
• Canonical SMILES: CC(C(C(=O)O)NCc1csc(n1)C)C
• InChI: InChI=1S/C10H16N2O2S/c1-6(2)9(10(13)14)11-4-8-5-15-7(3)12-8/h5-6,9,11H,4H2,1-3H3,(H,13,14)
• InChIKey: YRENBAWBOHWNLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}butanoic acid
• IUPAC Traditional name: 3-methyl-2-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}butanoic acid
• Synonyms: 3-methyl-2-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}butanoic acid

Database IDs

• MDL Number: MFCD08444756
• PubChem SID: 164320973
• PubChem CID: 16228194

CALCULATED PROPERTIES

• Acid pKa: 2.1568527
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1353525
• LogD (pH = 7.4): -1.1574479
• Log P: -1.1355202
• Molar Refractivity: 58.007 cm^3
• Polarizability: 22.993437 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.959

Product Information

• Purity: 95%