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

• ChemBase ID: 203179
• Molecular Formular: C22H31N3O6
• Molecular Mass: 433.49804
• Monoisotopic Mass: 433.22128573
• SMILES: N(C(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C)CC1)[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C22H31N3O6/c1-14(23-21(30)31-22(2,3)4)19(27)25-12-10-16(11-13-25)18(26)24-17(20(28)29)15-8-6-5-7-9-15/h5-9,14,16-17H,10-13H2,1-4H3,(H,23,30)(H,24,26)(H,28,29)/t14-,17-/m0/s1
• InChIKey: MIPJYVKCKARBQP-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259089
• PubChem CID: 16400580

CALCULATED PROPERTIES

• Acid pKa: 3.7056599
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.33529684
• LogD (pH = 7.4): -1.8451374
• Log P: 1.4580524
• Molar Refractivity: 112.5292 cm^3
• Polarizability: 43.97369 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