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

• ChemBase ID: 203744
• Molecular Formular: C24H34N4O7
• Molecular Mass: 490.54936
• Monoisotopic Mass: 490.24274945
• SMILES: C(=O)(N1CCC(C(=O)NCC(=O)NCC(=O)O)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C24H34N4O7/c1-24(2,3)35-23(34)27-18(13-16-7-5-4-6-8-16)22(33)28-11-9-17(10-12-28)21(32)26-14-19(29)25-15-20(30)31/h4-8,17-18H,9-15H2,1-3H3,(H,25,29)(H,26,32)(H,27,34)(H,30,31)/t18-/m0/s1
• InChIKey: WXHRMUBSUUEUCI-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259654
• PubChem CID: 16400905

CALCULATED PROPERTIES

• Acid pKa: 3.6248307
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.7987423
• LogD (pH = 7.4): -3.2615526
• Log P: 0.07266612
• Molar Refractivity: 125.5938 cm^3
• Polarizability: 48.916794 Å^3
• Polar Surface Area: 154.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds