2-[N-(2-aminoacetyl)-1-phenylformamido]-3-phenylpropanoic acid

• ChemBase ID: 110007
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: NCC(=O)N(C(Cc1ccccc1)C(=O)O)C(=O)c1ccccc1
• Canonical SMILES: NCC(=O)N(C(=O)c1ccccc1)C(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C18H18N2O4/c19-12-16(21)20(17(22)14-9-5-2-6-10-14)15(18(23)24)11-13-7-3-1-4-8-13/h1-10,15H,11-12,19H2,(H,23,24)
• InChIKey: LXVSVTKHTWNXRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(2-aminoacetyl)-1-phenylformamido]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[N-(2-aminoacetyl)-1-phenylformamido]-3-phenylpropanoic acid
• Synonyms: BENZOYLGLYCYL-DL-PHENYLALANINE

Database IDs

• PubChem SID: 162106339
• PubChem CID: 44135395

CALCULATED PROPERTIES

• Acid pKa: 3.4464552
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4201598
• LogD (pH = 7.4): -1.2381408
• Log P: -0.39554027
• Molar Refractivity: 88.1562 cm^3
• Polarizability: 34.0839 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213364

MP Biomedicals Rare Chemical collection