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

• ChemBase ID: 203939
• Molecular Formular: C26H39N3O7
• Molecular Mass: 505.60376
• Monoisotopic Mass: 505.2788006
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)O)CC1)[C@@H](NC(=O)OC(C)(C)C)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C26H39N3O7/c1-6-16(2)21(28-25(35)36-26(3,4)5)23(32)29-13-11-18(12-14-29)22(31)27-20(24(33)34)15-17-7-9-19(30)10-8-17/h7-10,16,18,20-21,30H,6,11-15H2,1-5H3,(H,27,31)(H,28,35)(H,33,34)/t16?,20-,21-/m0/s1
• InChIKey: OILYMYSHZKRJNK-ZMAUEPLISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259849
• PubChem CID: 16401020

CALCULATED PROPERTIES

• Acid pKa: 3.6382186
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.9166736
• LogD (pH = 7.4): -0.5574931
• Log P: 2.7752123
• Molar Refractivity: 132.8617 cm^3
• Polarizability: 51.94608 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