benzyl 2-(2-aminoacetyl)-3-{[(2S)-2-aminopropanoyl]oxy}benzoate

• ChemBase ID: 109070
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: C[C@H](N)C(=O)Oc1c(C(=O)CN)c(ccc1)C(=O)OCc1ccccc1
• Canonical SMILES: NCC(=O)c1c(cccc1C(=O)OCc1ccccc1)OC(=O)[C@@H](N)C
• InChI: InChI=1S/C19H20N2O5/c1-12(21)18(23)26-16-9-5-8-14(17(16)15(22)10-20)19(24)25-11-13-6-3-2-4-7-13/h2-9,12H,10-11,20-21H2,1H3/t12-/m0/s1
• InChIKey: LBILHWVWBVFFCN-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-(2-aminoacetyl)-3-{[(2S)-2-aminopropanoyl]oxy}benzoate
• IUPAC Traditional name: benzyl 2-(2-aminoacetyl)-3-{[(2S)-2-aminopropanoyl]oxy}benzoate
• Synonyms: CARBOBENZOXYGLYCYL-L-PHENYL ALANINE

Database IDs

• PubChem SID: 162106231
• PubChem CID: 25021377

CALCULATED PROPERTIES

• Acid pKa: 16.85231
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4921765
• LogD (pH = 7.4): 1.269381
• Log P: 1.586609
• Molar Refractivity: 95.4444 cm^3
• Polarizability: 37.40899 Å^3
• Polar Surface Area: 121.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209727

MP Biomedicals Rare Chemical collection