(2S)-2-{2-[(2R)-2-(2-phenoxyacetamido)-3-phenylpropanamido]acetamido}propanoic acid

• ChemBase ID: 182296
• Molecular Formular: C22H25N3O6
• Molecular Mass: 427.4504
• Monoisotopic Mass: 427.17433554
• SMILES: C(=O)([C@H](NC(=O)COc1ccccc1)Cc1ccccc1)NCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)O)C)Cc1ccccc1)COc1ccccc1
• InChI: InChI=1S/C22H25N3O6/c1-15(22(29)30)24-19(26)13-23-21(28)18(12-16-8-4-2-5-9-16)25-20(27)14-31-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,28)(H,24,26)(H,25,27)(H,29,30)/t15-,18+/m0/s1
• InChIKey: QGXQTNBIHQPKMZ-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(2R)-2-(2-phenoxyacetamido)-3-phenylpropanamido]acetamido}propanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(2R)-2-(2-phenoxyacetamido)-3-phenylpropanamido]acetamido}propanoic acid

Database IDs

• PubChem SID: 164238206
• PubChem CID: 16395410

CALCULATED PROPERTIES

• Acid pKa: 3.6897128
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.037182
• LogD (pH = 7.4): -2.5380347
• Log P: 0.771563
• Molar Refractivity: 110.6231 cm^3
• Polarizability: 43.217777 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds