(2S)-1-{1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 207892
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: N1(C(=O)C2CCN(C(=O)[C@H](Cc3ccccc3)N)CC2)[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)N
• InChI: InChI=1S/C20H27N3O4/c21-16(13-14-5-2-1-3-6-14)19(25)22-11-8-15(9-12-22)18(24)23-10-4-7-17(23)20(26)27/h1-3,5-6,15-17H,4,7-13,21H2,(H,26,27)/t16-,17-/m0/s1
• InChIKey: DUPDHSHACBUKOR-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-{1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164263802
• PubChem CID: 6352396

CALCULATED PROPERTIES

• Acid pKa: 3.454048
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7375809
• LogD (pH = 7.4): -1.8241612
• Log P: -1.7381512
• Molar Refractivity: 100.1003 cm^3
• Polarizability: 39.13529 Å^3
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds