4-methyl-2-(pyrrolidin-2-ylformamido)pentanoic acid

• ChemBase ID: 134335
• Molecular Formular: C11H20N2O3
• Molecular Mass: 228.2881
• Monoisotopic Mass: 228.14739251
• SMILES: CC(C)CC(C(=O)O)NC(=O)C1CCCN1
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)C1CCCN1)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)
• InChIKey: ZKQOUHVVXABNDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(pyrrolidin-2-ylformamido)pentanoic acid
• IUPAC Traditional name: pro-leu
• Synonyms: Pro-Leu

Database IDs

• CAS Number: 52899-07-7
• MDL Number: MFCD00037871
• PubChem SID: 162228612; 24898157
• PubChem CID: 3527720

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

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

Sigma Aldrich - P1130

Biochem/physiol Actions
Pro-Leu is a dipeptide.