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

• ChemBase ID: 202304
• Molecular Formular: C22H37N3O6
• Molecular Mass: 439.54568
• Monoisotopic Mass: 439.26823592
• SMILES: N1(C(=O)C2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(CC)C)CC2)[C@H](C(=O)O)CCC1
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C22H37N3O6/c1-6-14(2)17(23-21(30)31-22(3,4)5)19(27)24-12-9-15(10-13-24)18(26)25-11-7-8-16(25)20(28)29/h14-17H,6-13H2,1-5H3,(H,23,30)(H,28,29)/t14?,16-,17-/m0/s1
• InChIKey: JZWFWMYSUQZTEL-HGVHAKBWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258214
• PubChem CID: 16400078

CALCULATED PROPERTIES

• Acid pKa: 3.7540245
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.051528573
• LogD (pH = 7.4): -1.5877936
• Log P: 1.6951168
• Molar Refractivity: 113.9509 cm^3
• Polarizability: 44.72463 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds