(2S)-2-(furan-2-ylformamido)-4-methylpentanoic acid

• ChemBase ID: 1967
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: N([C@@H](CC(C)C)C(=O)O)C(=O)c1occc1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)c1ccco1)C
• InChI: InChI=1S/C11H15NO4/c1-7(2)6-8(11(14)15)12-10(13)9-4-3-5-16-9/h3-5,7-8H,6H2,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1
• InChIKey: LXBURZIESWDWIV-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(furan-2-ylformamido)-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-(furan-2-ylformamido)-4-methylpentanoic acid
• Synonyms: Furoyl-Leucine

Database IDs

• PubChem SID: 46505590; 160965422
• PubChem CID: 774282

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8968122
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.20010158
• LogD (pH = 7.4): -1.8065689
• Log P: 1.4086665
• Molar Refractivity: 56.6761 cm^3
• Polarizability: 21.69269 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.5
• LOG S: -2.85
• Solubility (Water): 3.20e-01 g/l

DETAILS

DrugBank - DB02215

Drug information: experimental