(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 106548
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: COc1cc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccccc2)cc2c1cccc2
• Canonical SMILES: COc1cc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N)cc2c1cccc2
• InChI: InChI=1S/C25H27N3O3/c1-31-23-16-19(15-18-10-5-6-11-20(18)23)27-24(29)22-12-7-13-28(22)25(30)21(26)14-17-8-3-2-4-9-17/h2-6,8-11,15-16,21-22H,7,12-14,26H2,1H3,(H,27,29)/t21-,22-/m0/s1
• InChIKey: ZAPBFAVFIURMFC-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide
• Synonyms: Phe-Pro-MNA; FP-MNA; Phe-Pro-4-Methoxy-2-Naphthylamine

Database IDs

• PubChem SID: 162105517
• PubChem CID: 25108707

CALCULATED PROPERTIES

• Acid pKa: 12.869406
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9353098
• LogD (pH = 7.4): 2.6032095
• Log P: 3.079869
• Molar Refractivity: 121.2935 cm^3
• Polarizability: 47.898544 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true