methyl (2S)-2-(2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido)-3-hydroxypropanoate

• ChemBase ID: 185939
• Molecular Formular: C21H24N2O6
• Molecular Mass: 400.42506
• Monoisotopic Mass: 400.1634365
• SMILES: C(=O)(N[C@H](C(=O)OC)CO)C(NC(=O)OCc1ccccc1)Cc1ccccc1
• Canonical SMILES: OC[C@@H](C(=O)OC)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C21H24N2O6/c1-28-20(26)18(13-24)22-19(25)17(12-15-8-4-2-5-9-15)23-21(27)29-14-16-10-6-3-7-11-16/h2-11,17-18,24H,12-14H2,1H3,(H,22,25)(H,23,27)/t17?,18-/m0/s1
• InChIKey: QWRVHVAOTRUOLA-ZVAWYAOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-(2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido)-3-hydroxypropanoate
• IUPAC Traditional name: methyl (2S)-2-(2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido)-3-hydroxypropanoate

Database IDs

• PubChem SID: 164241849
• PubChem CID: 16396418

CALCULATED PROPERTIES

• Acid pKa: 11.863255
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8026909
• LogD (pH = 7.4): 1.8026778
• Log P: 1.802691
• Molar Refractivity: 104.4065 cm^3
• Polarizability: 41.030163 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds