(2R)-1-(2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 185828
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: N1(C(=O)C(NC(=O)OC(C)(C)C)Cc2ccccc2)[C@@H](C(=O)O)CCC1
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)N1CCC[C@@H]1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C19H26N2O5/c1-19(2,3)26-18(25)20-14(12-13-8-5-4-6-9-13)16(22)21-11-7-10-15(21)17(23)24/h4-6,8-9,14-15H,7,10-12H2,1-3H3,(H,20,25)(H,23,24)/t14?,15-/m1/s1
• InChIKey: ZPRHVPHDENDZTP-YSSOQSIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-(2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2R)-1-{2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoyl}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164241738
• PubChem CID: 6575442

CALCULATED PROPERTIES

• Acid pKa: 3.5588074
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3707873
• LogD (pH = 7.4): -1.051116
• Log P: 2.305859
• Molar Refractivity: 94.9758 cm^3
• Polarizability: 37.211304 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds