2-({1-[2-(2-amino-3-methylbutanamido)propanoyl]pyrrolidin-2-yl}formamido)acetic acid

• ChemBase ID: 132857
• Molecular Formular: C15H26N4O5
• Molecular Mass: 342.39074
• Monoisotopic Mass: 342.19031995
• SMILES: CC(C)C(C(=O)NC(C)C(=O)N1CCCC1C(=O)NCC(=O)O)N
• Canonical SMILES: OC(=O)CNC(=O)C1CCCN1C(=O)C(NC(=O)C(C(C)C)N)C
• InChI: InChI=1S/C15H26N4O5/c1-8(2)12(16)14(23)18-9(3)15(24)19-6-4-5-10(19)13(22)17-7-11(20)21/h8-10,12H,4-7,16H2,1-3H3,(H,17,22)(H,18,23)(H,20,21)
• InChIKey: PPINMSZPTPRQQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[2-(2-amino-3-methylbutanamido)propanoyl]pyrrolidin-2-yl}formamido)acetic acid
• IUPAC Traditional name: ({1-[2-(2-amino-3-methylbutanamido)propanoyl]pyrrolidin-2-yl}formamido)acetic acid
• Synonyms: Val-Ala-Pro-Gly acetate salt

Database IDs

• CAS Number: 66835-73-2
• MDL Number: MFCD00214405
• PubChem SID: 162227134; 24900702
• PubChem CID: 4518852

CALCULATED PROPERTIES

• Acid pKa: 3.5481331
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.8625424
• LogD (pH = 7.4): -3.9162807
• Log P: -3.8615198
• Molar Refractivity: 84.5803 cm^3
• Polarizability: 33.437607 Å^3
• Polar Surface Area: 141.83 Å^2
• Rotatable Bonds: 7
• 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
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - V0883

Application
Serves as a quantitative marker for human elastins.