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

• ChemBase ID: 203809
• Molecular Formular: C22H31N3O6
• Molecular Mass: 433.49804
• Monoisotopic Mass: 433.22128573
• SMILES: N1(C(=O)CNC(=O)OC(C)(C)C)CCC(C(=O)N[C@H](C(=O)O)Cc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)CNC(=O)OC(C)(C)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C22H31N3O6/c1-22(2,3)31-21(30)23-14-18(26)25-11-9-16(10-12-25)19(27)24-17(20(28)29)13-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3,(H,23,30)(H,24,27)(H,28,29)/t17-/m0/s1
• InChIKey: PCWDGKGMAKWHNZ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259719
• PubChem CID: 16400944

CALCULATED PROPERTIES

• Acid pKa: 3.8605192
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.46583343
• LogD (pH = 7.4): -2.0555978
• Log P: 1.1779493
• Molar Refractivity: 112.7903 cm^3
• Polarizability: 43.97736 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