(2S)-4-methyl-2-[(2S)-pyrrolidin-2-ylformamido]pentanoic acid

• ChemBase ID: 192758
• Molecular Formular: C11H20N2O3
• Molecular Mass: 228.2881
• Monoisotopic Mass: 228.14739251
• SMILES: C(=O)(N[C@H](C(=O)O)CC(C)C)[C@H]1NCCC1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1)C
• InChI: InChI=1S/C11H20N2O3/c1-7(2)6-9(11(15)16)13-10(14)8-4-3-5-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1
• InChIKey: ZKQOUHVVXABNDG-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-[(2S)-pyrrolidin-2-ylformamido]pentanoic acid
• IUPAC Traditional name: (2S)-4-methyl-2-[(2S)-pyrrolidin-2-ylformamido]pentanoic acid

Database IDs

• PubChem SID: 164248668
• PubChem CID: 444109

CALCULATED PROPERTIES

• Acid pKa: 3.9183435
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8602002
• LogD (pH = 7.4): -1.8525426
• Log P: -1.8517897
• Molar Refractivity: 59.0353 cm^3
• Polarizability: 23.549238 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds