2-{[(1-carboxy-3-methylbutyl)carbamoyl]formamido}-4-methylpentanoic acid

• ChemBase ID: 184210
• Molecular Formular: C14H24N2O6
• Molecular Mass: 316.35016
• Monoisotopic Mass: 316.1634365
• SMILES: C(=O)(C(=O)NC(C(=O)O)CC(C)C)NC(C(=O)O)CC(C)C
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)C(=O)NC(C(=O)O)CC(C)C)C
• InChI: InChI=1S/C14H24N2O6/c1-7(2)5-9(13(19)20)15-11(17)12(18)16-10(14(21)22)6-8(3)4/h7-10H,5-6H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)
• InChIKey: NLBWWURQVQBCBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-carboxy-3-methylbutyl)carbamoyl]formamido}-4-methylpentanoic acid
• IUPAC Traditional name: 2-{[(1-carboxy-3-methylbutyl)carbamoyl]formamido}-4-methylpentanoic acid

Database IDs

• PubChem SID: 164240120
• PubChem CID: 225949

CALCULATED PROPERTIES

• Acid pKa: 3.282392
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.5772283
• LogD (pH = 7.4): -5.481516
• Log P: 1.1714307
• Molar Refractivity: 76.3806 cm^3
• Polarizability: 30.14276 Å^3
• Polar Surface Area: 132.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds