2-[({[(3,4-dichlorophenyl)methyl]carbamoyl}methyl)(phenyl)amino]acetic acid

• ChemBase ID: 36354
• Molecular Formular: C17H16Cl2N2O3
• Molecular Mass: 367.22654
• Monoisotopic Mass: 366.05379774
• SMILES: N(CC(=O)NCc1cc(c(cc1)Cl)Cl)(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(CN(c1ccccc1)CC(=O)O)NCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H16Cl2N2O3/c18-14-7-6-12(8-15(14)19)9-20-16(22)10-21(11-17(23)24)13-4-2-1-3-5-13/h1-8H,9-11H2,(H,20,22)(H,23,24)
• InChIKey: YYBBRCIZRUNKEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[(3,4-dichlorophenyl)methyl]carbamoyl}methyl)(phenyl)amino]acetic acid
• IUPAC Traditional name: [({[(3,4-dichlorophenyl)methyl]carbamoyl}methyl)(phenyl)amino]acetic acid
• Synonyms: [{2-[(3,4-Dichlorobenzyl)amino]-2-oxoethyl}(phenyl)amino]acetic acid

Database IDs

• CAS Number: 1142205-20-6
• MDL Number: MFCD12027643
• PubChem SID: 160999661
• PubChem CID: 25220027

CALCULATED PROPERTIES

• Acid pKa: 4.0018353
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8788323
• LogD (pH = 7.4): 0.22853567
• Log P: 3.386552
• Molar Refractivity: 93.5969 cm^3
• Polarizability: 35.820328 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false