methyl (2R)-2-[(2R)-2-(adamantan-1-ylformamido)-3-phenylpropanamido]-3-phenylpropanoate

• ChemBase ID: 192507
• Molecular Formular: C30H36N2O4
• Molecular Mass: 488.61784
• Monoisotopic Mass: 488.26750764
• SMILES: C12(C(=O)N[C@@H](C(=O)N[C@@H](C(=O)OC)Cc3ccccc3)Cc3ccccc3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: COC(=O)[C@H](NC(=O)[C@H](NC(=O)C12CC3CC(C2)CC(C1)C3)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C30H36N2O4/c1-36-28(34)26(16-21-10-6-3-7-11-21)31-27(33)25(15-20-8-4-2-5-9-20)32-29(35)30-17-22-12-23(18-30)14-24(13-22)19-30/h2-11,22-26H,12-19H2,1H3,(H,31,33)(H,32,35)/t22?,23?,24?,25-,26-,30?/m1/s1
• InChIKey: UHSBKUPXEBIWJA-DUXSAXMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-[(2R)-2-(adamantan-1-ylformamido)-3-phenylpropanamido]-3-phenylpropanoate
• IUPAC Traditional name: methyl (2R)-2-[(2R)-2-(adamantan-1-ylformamido)-3-phenylpropanamido]-3-phenylpropanoate

Database IDs

• PubChem SID: 164248417
• PubChem CID: 7897072

CALCULATED PROPERTIES

• Acid pKa: 12.224061
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.765279
• LogD (pH = 7.4): 4.7652793
• Log P: 4.765285
• Molar Refractivity: 136.9902 cm^3
• Polarizability: 54.065342 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds