tert-butyl 2-{2-[(2R)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]propanamido]acetamido}acetate

• ChemBase ID: 184955
• Molecular Formular: C22H32N4O7
• Molecular Mass: 464.51208
• Monoisotopic Mass: 464.22709938
• SMILES: C(=O)(N[C@@H](C(=O)NCC(=O)NCC(=O)OC(C)(C)C)C)[C@@H](NC(=O)OCc1ccccc1)C
• Canonical SMILES: O=C(CNC(=O)[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)C)NCC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H32N4O7/c1-14(19(29)24-11-17(27)23-12-18(28)33-22(3,4)5)25-20(30)15(2)26-21(31)32-13-16-9-7-6-8-10-16/h6-10,14-15H,11-13H2,1-5H3,(H,23,27)(H,24,29)(H,25,30)(H,26,31)/t14-,15+/m1/s1
• InChIKey: ICVVFCNRRFDWDT-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-{2-[(2R)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]propanamido]acetamido}acetate
• IUPAC Traditional name: tert-butyl 2-{2-[(2R)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]propanamido]acetamido}acetate

Database IDs

• PubChem SID: 164240865
• PubChem CID: 16396135

CALCULATED PROPERTIES

• Acid pKa: 11.855325
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.0366676
• LogD (pH = 7.4): 0.036654282
• Log P: 0.036667768
• Molar Refractivity: 117.6564 cm^3
• Polarizability: 46.21066 Å^3
• Polar Surface Area: 151.93 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds