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

• ChemBase ID: 102703
• Molecular Formular: C11H20N2O3
• Molecular Mass: 228.2881
• Monoisotopic Mass: 228.14739251
• SMILES: CCC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1)C
• InChI: InChI=1S/C11H20N2O3/c1-3-7(2)9(11(15)16)13-10(14)8-5-4-6-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7?,8-,9-/m0/s1
• InChIKey: OCYROESYHWUPBP-NPPUSCPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[(2S)-pyrrolidin-2-ylformamido]pentanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[(2S)-pyrrolidin-2-ylformamido]pentanoic acid
• Synonyms: PRO-ILE; L-PROLYL-L-ISOLEUCINE

Database IDs

• CAS Number: 51926-51-3
• PubChem SID: 162089795
• PubChem CID: 16397737

CALCULATED PROPERTIES

• Acid pKa: 3.9146464
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7821702
• LogD (pH = 7.4): -1.7745897
• Log P: -1.773835
• Molar Refractivity: 58.9583 cm^3
• Polarizability: 23.549238 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02102735

Crystalline