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

• ChemBase ID: 202625
• Molecular Formular: C29H37N3O7
• Molecular Mass: 539.61998
• Monoisotopic Mass: 539.26315054
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)O)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)Cc1ccccc1
• InChI: InChI=1S/C29H37N3O7/c1-29(2,3)39-28(38)31-23(17-19-7-5-4-6-8-19)26(35)32-15-13-21(14-16-32)25(34)30-24(27(36)37)18-20-9-11-22(33)12-10-20/h4-12,21,23-24,33H,13-18H2,1-3H3,(H,30,34)(H,31,38)(H,36,37)/t23-,24-/m0/s1
• InChIKey: QSTWRPNLNLYGIH-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258535
• PubChem CID: 16400262

CALCULATED PROPERTIES

• Acid pKa: 3.6382186
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.240936
• LogD (pH = 7.4): -0.23323065
• Log P: 3.0994747
• Molar Refractivity: 143.8841 cm^3
• Polarizability: 55.98542 Å^3
• Polar Surface Area: 145.27 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds