dipotassium 2-{[1-(2-{[(3-methylbutoxy)phosphinato]amino}acetyl)pyrrolidin-2-yl]formamido}propanoate

• ChemBase ID: 103130
• Molecular Formular: C15H26K2N3O7P
• Molecular Mass: 469.553201
• Monoisotopic Mass: 469.07825018
• SMILES: [K+].[K+].CC(C)CCOP(=O)([O-])NCC(=O)N1CCCC1C(=O)NC(C)C(=O)[O-]
• Canonical SMILES: CC(CCOP(=O)(NCC(=O)N1CCCC1C(=O)NC(C(=O)[O-])C)[O-])C.[K+].[K+]
• InChI: InChI=1S/C15H28N3O7P.2K/c1-10(2)6-8-25-26(23,24)16-9-13(19)18-7-4-5-12(18)14(20)17-11(3)15(21)22;;/h10-12H,4-9H2,1-3H3,(H,17,20)(H,21,22)(H2,16,23,24);;/q;2*+1/p-2
• InChIKey: DTEQBACKLXLPHP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium 2-{[1-(2-{[(3-methylbutoxy)phosphinato]amino}acetyl)pyrrolidin-2-yl]formamido}propanoate
• IUPAC Traditional name: dipotassium ion 2-[(1-{2-[(3-methylbutoxyphosphinato)amino]acetyl}pyrrolidin-2-yl)formamido]propanoate
• Synonyms: Isoamylphosphonyl-glycyl-L-prolyl-L-alanine, dipotassium salt; COLLAGENASE INHIBITOR

Database IDs

• PubChem SID: 162105810
• PubChem CID: 44134635

CALCULATED PROPERTIES

• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 3.018155
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.329575
• LogD (pH = 7.4): -6.242112
• Log P: -0.70481396
• Molar Refractivity: 102.072395 cm^3
• Polarizability: 36.17225 Å^3
• Polar Surface Area: 150.93 Å^2

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Desiccate

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 02150706

Purity: 95% by TLC and NMR
Activity: A 1 mM concentration completely inhibits 20 micromole of collagenase from Clostridium histolyticum (Kl = 20 μM).