benzyl (2R)-6-{[(benzyloxy)carbonyl]amino}-2-[2-(phenylformamido)acetamido]hexanoate

• ChemBase ID: 191669
• Molecular Formular: C30H33N3O6
• Molecular Mass: 531.59952
• Monoisotopic Mass: 531.23693579
• SMILES: C(=O)(NCC(=O)N[C@@H](C(=O)OCc1ccccc1)CCCCNC(=O)OCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCCC[C@H](C(=O)OCc1ccccc1)NC(=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C30H33N3O6/c34-27(20-32-28(35)25-16-8-3-9-17-25)33-26(29(36)38-21-23-12-4-1-5-13-23)18-10-11-19-31-30(37)39-22-24-14-6-2-7-15-24/h1-9,12-17,26H,10-11,18-22H2,(H,31,37)(H,32,35)(H,33,34)/t26-/m1/s1
• InChIKey: MTKQPVGPUXWWHD-AREMUKBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2R)-6-{[(benzyloxy)carbonyl]amino}-2-[2-(phenylformamido)acetamido]hexanoate
• IUPAC Traditional name: benzyl (2R)-6-{[(benzyloxy)carbonyl]amino}-2-[2-(phenylformamido)acetamido]hexanoate

Database IDs

• PubChem SID: 164247579
• PubChem CID: 16397705

CALCULATED PROPERTIES

• Acid pKa: 12.098747
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.8901036
• LogD (pH = 7.4): 3.8900962
• Log P: 3.8901038
• Molar Refractivity: 145.789 cm^3
• Polarizability: 56.486042 Å^3
• Polar Surface Area: 122.83 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds