(2S)-3-phenyl-2-[(2S)-pyrrolidin-2-ylformamido]propanoic acid

• ChemBase ID: 192088
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccccc1)[C@H]1NCCC1
• Canonical SMILES: OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C14H18N2O3/c17-13(11-7-4-8-15-11)16-12(14(18)19)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,15H,4,7-9H2,(H,16,17)(H,18,19)/t11-,12-/m0/s1
• InChIKey: IWIANZLCJVYEFX-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-[(2S)-pyrrolidin-2-ylformamido]propanoic acid
• IUPAC Traditional name: (2S)-3-phenyl-2-[(2S)-pyrrolidin-2-ylformamido]propanoic acid

Database IDs

• PubChem SID: 164247998
• PubChem CID: 6351946

CALCULATED PROPERTIES

• Acid pKa: 3.7768812
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4554708
• LogD (pH = 7.4): -1.4503409
• Log P: -1.4495372
• Molar Refractivity: 69.9807 cm^3
• Polarizability: 27.59074 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