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

• ChemBase ID: 212671
• Molecular Formular: C24H33N3O8
• Molecular Mass: 491.53412
• Monoisotopic Mass: 491.22676503
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)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)O)NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C24H33N3O8/c1-15(19(30)26-17(20(31)32)14-18(28)29)25-21(33)24(16-8-6-5-7-9-16)10-12-27(13-11-24)22(34)35-23(2,3)4/h5-9,15,17H,10-14H2,1-4H3,(H,25,33)(H,26,30)(H,28,29)(H,31,32)/t15-,17-/m0/s1
• InChIKey: NLJVCNKZLODQPT-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268581
• PubChem CID: 16404590

CALCULATED PROPERTIES

• Acid pKa: 3.4203122
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.4480363
• LogD (pH = 7.4): -4.5095315
• Log P: 1.1383936
• Molar Refractivity: 123.2966 cm^3
• Polarizability: 48.2535 Å^3
• Polar Surface Area: 162.34 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds