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

• ChemBase ID: 200805
• Molecular Formular: C22H31N3O6
• Molecular Mass: 433.49804
• Monoisotopic Mass: 433.22128573
• SMILES: C(=O)(N1CCC(C(=O)NCC(=O)O)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)N1CCC(CC1)C(=O)NCC(=O)O
• InChI: InChI=1S/C22H31N3O6/c1-22(2,3)31-21(30)24-17(13-15-7-5-4-6-8-15)20(29)25-11-9-16(10-12-25)19(28)23-14-18(26)27/h4-8,16-17H,9-14H2,1-3H3,(H,23,28)(H,24,30)(H,26,27)/t17-/m0/s1
• InChIKey: SVIYVSKTJDGYPD-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256715
• PubChem CID: 16399717

CALCULATED PROPERTIES

• Acid pKa: 3.6973376
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6234411
• LogD (pH = 7.4): -2.1285994
• Log P: 1.1779493
• Molar Refractivity: 112.7903 cm^3
• Polarizability: 43.977367 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds