(2S)-3-methyl-2-[(2S)-pyrrolidin-2-ylformamido]butanoic acid

• ChemBase ID: 192748
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: N(C(=O)[C@H]1NCCC1)[C@H](C(=O)O)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1)C
• InChI: InChI=1S/C10H18N2O3/c1-6(2)8(10(14)15)12-9(13)7-4-3-5-11-7/h6-8,11H,3-5H2,1-2H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1
• InChIKey: AWJGUZSYVIVZGP-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248658
• PubChem CID: 152307

CALCULATED PROPERTIES

• Acid pKa: 3.854717
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2255857
• LogD (pH = 7.4): -2.219165
• Log P: -2.218387
• Molar Refractivity: 54.3573 cm^3
• Polarizability: 21.71929 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds