2-amino-4-methyl-N-(1,3-thiazol-2-yl)pentanamide

• ChemBase ID: 246162
• Molecular Formular: C9H15N3OS
• Molecular Mass: 213.2999
• Monoisotopic Mass: 213.09358312
• SMILES: N(c1nccs1)C(=O)C(CC(C)C)N
• Canonical SMILES: CC(CC(C(=O)Nc1nccs1)N)C
• InChI: InChI=1S/C9H15N3OS/c1-6(2)5-7(10)8(13)12-9-11-3-4-14-9/h3-4,6-7H,5,10H2,1-2H3,(H,11,12,13)
• InChIKey: DVYUPIGMLMFLTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-N-(1,3-thiazol-2-yl)pentanamide
• IUPAC Traditional name: 2-amino-4-methyl-N-(1,3-thiazol-2-yl)pentanamide
• Synonyms: 2-amino-4-methyl-N-(1,3-thiazol-2-yl)pentanamide

Database IDs

• MDL Number: MFCD09940534
• PubChem SID: 164302072
• PubChem CID: 24701450

CALCULATED PROPERTIES

• Acid pKa: 10.589293
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.12822
• LogD (pH = 7.4): 0.5309973
• Log P: 1.4527435
• Molar Refractivity: 57.1299 cm^3
• Polarizability: 21.91278 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.252

Product Information

• Purity: 95%