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

• ChemBase ID: 214142
• Molecular Formular: C24H35N3O7
• Molecular Mass: 477.5506
• Monoisotopic Mass: 477.24750048
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(O)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(O)C
• InChI: InChI=1S/C24H35N3O7/c1-15(19(29)26-18(16(2)28)20(30)31)25-21(32)24(17-9-7-6-8-10-17)11-13-27(14-12-24)22(33)34-23(3,4)5/h6-10,15-16,18,28H,11-14H2,1-5H3,(H,25,32)(H,26,29)(H,30,31)/t15-,16?,18-/m0/s1
• InChIKey: JOJHJQQTCUISGK-SPQDMEGHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270052
• PubChem CID: 16405285

CALCULATED PROPERTIES

• Acid pKa: 3.5654037
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.7788464
• LogD (pH = 7.4): -2.204936
• Log P: 1.1498705
• Molar Refractivity: 123.2237 cm^3
• Polarizability: 48.29773 Å^3
• Polar Surface Area: 145.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds