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

• ChemBase ID: 203196
• Molecular Formular: C21H35N3O6
• Molecular Mass: 425.5191
• Monoisotopic Mass: 425.25258586
• SMILES: N1(C(=O)C2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC2)[C@H](C(=O)O)CCC1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
• InChI: InChI=1S/C21H35N3O6/c1-13(2)16(22-20(29)30-21(3,4)5)18(26)23-11-8-14(9-12-23)17(25)24-10-6-7-15(24)19(27)28/h13-16H,6-12H2,1-5H3,(H,22,29)(H,27,28)/t15-,16-/m0/s1
• InChIKey: MJHRPAQWCSJRNN-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259106
• PubChem CID: 11875725

CALCULATED PROPERTIES

• Acid pKa: 3.7540243
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.49609724
• LogD (pH = 7.4): -2.0323622
• Log P: 1.250548
• Molar Refractivity: 109.3499 cm^3
• Polarizability: 42.895878 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds