(2S)-2-(2-aminoacetamido)-N-(4-methoxynaphthalen-2-yl)-3-phenylpropanamide

• ChemBase ID: 106546
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: COc1c2ccccc2cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)CN)c1
• Canonical SMILES: NCC(=O)N[C@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-28-20-13-17(12-16-9-5-6-10-18(16)20)24-22(27)19(25-21(26)14-23)11-15-7-3-2-4-8-15/h2-10,12-13,19H,11,14,23H2,1H3,(H,24,27)(H,25,26)/t19-/m0/s1
• InChIKey: GJVRHCRRRKUAQU-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-aminoacetamido)-N-(4-methoxynaphthalen-2-yl)-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-(2-aminoacetamido)-N-(4-methoxynaphthalen-2-yl)-3-phenylpropanamide
• Synonyms: GF-MNA; Gly-Phe-4-Methoxy-2-Naphthylamine; Gly-Phe-MNA

Database IDs

• PubChem SID: 162105715
• PubChem CID: 7018838

CALCULATED PROPERTIES

• Acid pKa: 12.358278
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.022278287
• LogD (pH = 7.4): 1.6659878
• Log P: 2.238439
• Molar Refractivity: 109.1105 cm^3
• Polarizability: 43.098877 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true