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

• ChemBase ID: 202782
• Molecular Formular: C19H33N3O6
• Molecular Mass: 399.48182
• Monoisotopic Mass: 399.23693579
• SMILES: N(C(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C)CC1)[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C(C)C)C
• InChI: InChI=1S/C19H33N3O6/c1-11(2)14(17(25)26)21-15(23)13-7-9-22(10-8-13)16(24)12(3)20-18(27)28-19(4,5)6/h11-14H,7-10H2,1-6H3,(H,20,27)(H,21,23)(H,25,26)/t12-,14-/m0/s1
• InChIKey: NKPPUYCFYLGSPV-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258692
• PubChem CID: 7091246

CALCULATED PROPERTIES

• Acid pKa: 3.8755312
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.65145284
• LogD (pH = 7.4): -2.2482023
• Log P: 0.97788244
• Molar Refractivity: 101.6608 cm^3
• Polarizability: 39.95216 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds