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

• ChemBase ID: 214468
• Molecular Formular: C24H34N4O7
• Molecular Mass: 490.54936
• Monoisotopic Mass: 490.24274945
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)C)(CC1)c1ccccc1)OC(C)(C)C
• Canonical SMILES: C[C@@H](C(=O)N[C@H](C(=O)O)CC(=O)N)NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C24H34N4O7/c1-15(19(30)27-17(20(31)32)14-18(25)29)26-21(33)24(16-8-6-5-7-9-16)10-12-28(13-11-24)22(34)35-23(2,3)4/h5-9,15,17H,10-14H2,1-4H3,(H2,25,29)(H,26,33)(H,27,30)(H,31,32)/t15-,17-/m0/s1
• InChIKey: VFQVKZJYLTZUFI-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270378
• PubChem CID: 16405372

CALCULATED PROPERTIES

• Acid pKa: 3.5366888
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.624927
• LogD (pH = 7.4): -3.0326533
• Log P: 0.331451
• Molar Refractivity: 125.1188 cm^3
• Polarizability: 48.914936 Å^3
• Polar Surface Area: 168.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds