2-[2-(2-aminoacetamido)-3-phenylpropanamido]-3-phenylpropanoic acid

• ChemBase ID: 131885
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c1ccc(cc1)CC(C(=O)NC(Cc1ccccc1)C(=O)O)NC(=O)CN
• Canonical SMILES: NCC(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C20H23N3O4/c21-13-18(24)22-16(11-14-7-3-1-4-8-14)19(25)23-17(20(26)27)12-15-9-5-2-6-10-15/h1-10,16-17H,11-13,21H2,(H,22,24)(H,23,25)(H,26,27)
• InChIKey: FEUPVVCGQLNXNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-aminoacetamido)-3-phenylpropanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: gly-phe-phe
• Synonyms: Gly-Phe-Phe

Database IDs

• CAS Number: 13116-21-7
• EC Number: 236-042-3
• MDL Number: MFCD00038183
• PubChem SID: 162226162
• PubChem CID: 259606

CALCULATED PROPERTIES

• Acid pKa: 3.686865
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.1722677
• LogD (pH = 7.4): -1.2914647
• Log P: -1.1725456
• Molar Refractivity: 99.8362 cm^3
• Polarizability: 39.11905 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3