2-({2-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]ethyl}amino)pentanoic acid

• ChemBase ID: 278177
• Molecular Formular: C12H19N3O4
• Molecular Mass: 269.29696
• Monoisotopic Mass: 269.1375561
• SMILES: c1(noc(c1)C)NC(=O)CCNC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NCCC(=O)Nc1noc(c1)C
• InChI: InChI=1S/C12H19N3O4/c1-3-4-9(12(17)18)13-6-5-11(16)14-10-7-8(2)19-15-10/h7,9,13H,3-6H2,1-2H3,(H,17,18)(H,14,15,16)
• InChIKey: WHJKTTRUIPGHLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]ethyl}amino)pentanoic acid
• IUPAC Traditional name: 2-({2-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]ethyl}amino)pentanoic acid
• Synonyms: 2-({2-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]ethyl}amino)pentanoic acid

Database IDs

• MDL Number: MFCD12692154
• PubChem SID: 164334087
• PubChem CID: 43631515

CALCULATED PROPERTIES

• Acid pKa: 1.6524752
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3425864
• LogD (pH = 7.4): -1.343643
• Log P: -1.3425819
• Molar Refractivity: 70.3634 cm^3
• Polarizability: 26.157007 Å^3
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): -0.357

Product Information

• Purity: 95%