(2S)-2-[(2R)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)propanamido]-3-methylbutanoic acid

• ChemBase ID: 212110
• Molecular Formular: C25H37N3O6
• Molecular Mass: 475.57778
• Monoisotopic Mass: 475.26823592
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)C)(CC1)c1ccccc1)OC(C)(C)C
• Canonical SMILES: O=C([C@H](NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C25H37N3O6/c1-16(2)19(21(30)31)27-20(29)17(3)26-22(32)25(18-10-8-7-9-11-18)12-14-28(15-13-25)23(33)34-24(4,5)6/h7-11,16-17,19H,12-15H2,1-6H3,(H,26,32)(H,27,29)(H,30,31)/t17-,19+/m1/s1
• InChIKey: CMRHZPPVBJRKQQ-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268020
• PubChem CID: 16404257

CALCULATED PROPERTIES

• Acid pKa: 3.752791
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.91989815
• LogD (pH = 7.4): -0.61572975
• Log P: 2.6677008
• Molar Refractivity: 126.2568 cm^3
• Polarizability: 49.472324 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds