2-[({[2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)(phenyl)amino]acetic acid

• ChemBase ID: 36327
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)CN(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(CN(c1ccccc1)CC(=O)O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H21N3O3/c24-19(13-23(14-20(25)26)16-6-2-1-3-7-16)21-11-10-15-12-22-18-9-5-4-8-17(15)18/h1-9,12,22H,10-11,13-14H2,(H,21,24)(H,25,26)
• InChIKey: RMGPKDNBXHQROJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)(phenyl)amino]acetic acid
• IUPAC Traditional name: [({[2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)(phenyl)amino]acetic acid
• Synonyms: [(2-{[2-(1H-Indol-3-yl)ethyl]amino}-2-oxoethyl)-(phenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027616
• PubChem SID: 160999634
• PubChem CID: 25220000

CALCULATED PROPERTIES

• Acid pKa: 4.380404
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4161937
• LogD (pH = 7.4): -0.337145
• Log P: 2.565886
• Molar Refractivity: 99.8288 cm^3
• Polarizability: 39.030136 Å^3
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false