(2S)-2-({1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)-3-methylbutanoic acid

• ChemBase ID: 201083
• Molecular Formular: C21H35N3O6
• Molecular Mass: 425.5191
• Monoisotopic Mass: 425.25258586
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC2)CCC1
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C21H35N3O6/c1-13(2)16(19(27)28)22-17(25)14-8-11-23(12-9-14)18(26)15-7-6-10-24(15)20(29)30-21(3,4)5/h13-16H,6-12H2,1-5H3,(H,22,25)(H,27,28)/t15-,16-/m0/s1
• InChIKey: WYRAGOURIKGIFS-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(2S)-1-(tert-butoxycarbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)-3-methylbutanoic acid

Database IDs

• PubChem SID: 164256993
• PubChem CID: 7088039

CALCULATED PROPERTIES

• Acid pKa: 3.8755312
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.37878728
• LogD (pH = 7.4): -1.9755366
• 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