potassium 2-{methyl[(2-phenylcyclopropyl)carbamoyl]amino}acetate

• ChemBase ID: 237122
• Molecular Formular: C13H15KN2O3
• Molecular Mass: 286.3681
• Monoisotopic Mass: 286.07197403
• SMILES: C1(C(C1)c1ccccc1)NC(=O)N(CC(=O)[O-])C.[K+]
• Canonical SMILES: CN(C(=O)NC1CC1c1ccccc1)CC(=O)[O-].[K+]
• InChI: InChI=1S/C13H16N2O3.K/c1-15(8-12(16)17)13(18)14-11-7-10(11)9-5-3-2-4-6-9;/h2-6,10-11H,7-8H2,1H3,(H,14,18)(H,16,17);/q;+1/p-1
• InChIKey: DMHFNYNOFZZBGI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-{methyl[(2-phenylcyclopropyl)carbamoyl]amino}acetate
• IUPAC Traditional name: potassium 2-{methyl[(2-phenylcyclopropyl)carbamoyl]amino}acetate
• Synonyms: potassium 2-{methyl[(2-phenylcyclopropyl)carbamoyl]amino}acetate

Database IDs

• MDL Number: MFCD22369893
• PubChem SID: 164293032
• PubChem CID: 71755870

CALCULATED PROPERTIES

• Acid pKa: 3.8860722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.86960423
• LogD (pH = 7.4): -2.4712126
• Log P: 0.749519
• Molar Refractivity: 76.5322 cm^3
• Polarizability: 25.26331 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.627

Product Information

• Purity: 95%