(2S)-2-[(2S)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-methylbutanamido]-3-hydroxybutanoic acid

• ChemBase ID: 211523
• Molecular Formular: C26H39N3O7
• Molecular Mass: 505.60376
• Monoisotopic Mass: 505.2788006
• SMILES: C(=O)(C1(CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1)N[C@H](C(=O)N[C@H](C(=O)O)C(O)C)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N[C@H](C(=O)O)C(O)C)NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1)C
• InChI: InChI=1S/C26H39N3O7/c1-16(2)19(21(31)27-20(17(3)30)22(32)33)28-23(34)26(18-10-8-7-9-11-18)12-14-29(15-13-26)24(35)36-25(4,5)6/h7-11,16-17,19-20,30H,12-15H2,1-6H3,(H,27,31)(H,28,34)(H,32,33)/t17?,19-,20-/m0/s1
• InChIKey: MYYHSDWJYWRFHS-MFUMQWNRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-methylbutanamido]-3-hydroxybutanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-{[1-(tert-butoxycarbonyl)-4-phenylpiperidin-4-yl]formamido}-3-methylbutanamido]-3-hydroxybutanoic acid

Database IDs

• PubChem SID: 164267433
• PubChem CID: 16403914

CALCULATED PROPERTIES

• Acid pKa: 3.685026
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.22408858
• LogD (pH = 7.4): -1.2740842
• Log P: 2.0373657
• Molar Refractivity: 132.2193 cm^3
• Polarizability: 51.959743 Å^3
• Polar Surface Area: 145.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds