(2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidin-4-yl}formamido)butanedioic acid

• ChemBase ID: 206206
• Molecular Formular: C24H33N3O8
• Molecular Mass: 491.53412
• Monoisotopic Mass: 491.22676503
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H33N3O8/c1-24(2,3)35-23(34)26-17(13-15-7-5-4-6-8-15)21(31)27-11-9-16(10-12-27)20(30)25-18(22(32)33)14-19(28)29/h4-8,16-18H,9-14H2,1-3H3,(H,25,30)(H,26,34)(H,28,29)(H,32,33)/t17-,18-/m0/s1
• InChIKey: HAYBCFSKKYJKSR-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidin-4-yl}formamido)butanedioic acid
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoyl]piperidin-4-yl}formamido)butanedioic acid

Database IDs

• PubChem SID: 164262116
• PubChem CID: 16401552

CALCULATED PROPERTIES

• Acid pKa: 3.4777706
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.2005583
• LogD (pH = 7.4): -4.1622534
• Log P: 1.1049017
• Molar Refractivity: 123.3196 cm^3
• Polarizability: 48.25535 Å^3
• Polar Surface Area: 162.34 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds