2-{[(cycloheptylcarbamoyl)methyl](phenyl)amino}acetic acid

• ChemBase ID: 36355
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N(CC(=O)NC1CCCCCC1)(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(CN(c1ccccc1)CC(=O)O)NC1CCCCCC1
• InChI: InChI=1S/C17H24N2O3/c20-16(18-14-8-4-1-2-5-9-14)12-19(13-17(21)22)15-10-6-3-7-11-15/h3,6-7,10-11,14H,1-2,4-5,8-9,12-13H2,(H,18,20)(H,21,22)
• InChIKey: PAHVJWKAAROYGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(cycloheptylcarbamoyl)methyl](phenyl)amino}acetic acid
• IUPAC Traditional name: {[(cycloheptylcarbamoyl)methyl](phenyl)amino}acetic acid
• Synonyms: [[2-(Cycloheptylamino)-2-oxoethyl](phenyl)amino]-acetic acid

Database IDs

• MDL Number: MFCD12027644
• PubChem SID: 160999662
• PubChem CID: 25220028

CALCULATED PROPERTIES

• Acid pKa: 4.300351
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4736143
• LogD (pH = 7.4): -0.2649089
• Log P: 2.697829
• Molar Refractivity: 84.9899 cm^3
• Polarizability: 32.723907 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false