3-(carbamoylmethyl)-5-methylhexanoic acid

• ChemBase ID: 288357
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: CC(C)CC(CC(=O)N)CC(=O)O
• Canonical SMILES: CC(CC(CC(=O)O)CC(=O)N)C
• InChI: InChI=1S/C9H17NO3/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13)
• InChIKey: NPDKTSLVWGFPQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carbamoylmethyl)-5-methylhexanoic acid
• IUPAC Traditional name: 3-(carbamoylmethyl)-5-methylhexanoic acid
• Synonyms: 3-(2-Amino-2-oxoethyl)-5-methylhexanoic acid

Database IDs

• CAS Number: 181289-15-6
• PubChem SID: 180673888
• PubChem CID: 10867083

CALCULATED PROPERTIES

• Acid pKa: 4.744309
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.122869715
• LogD (pH = 7.4): -1.8998224
• Log P: 0.7023186
• Molar Refractivity: 48.2594 cm^3
• Polarizability: 19.073683 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%